1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid

C113H102Br2N18O12 — CID 159233267

IUPAC1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid
SMILESCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1.CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(NCc2cccc(C)c2)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.Cc1cccc(CNc2ccc(-n3cnc4cc(C(=O)O)ccc43)cc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H24N4O.C22H19N3O2.C20H22N4O2.C18H17N3O3.C15H11BrN2O2.C14H9BrN2O2/c1-3-25-24(29)19-7-12-23-22(14-19)27-16-28(23)21-10-8-20(9-11-21)26-15-18-6-4-5-17(2)13-18;1-15-3-2-4-16(11-15)13-23-18-6-8-19(9-7-18)25-14-24-20-12-17(22(26)27)5-10-21(20)25;1-2-21-20(25)15-3-8-19-18(13-15)22-14-24(19)17-6-4-16(5-7-17)23-9-11-26-12-10-23;22-18(23)13-1-6-17-16(11-13)19-12-21(17)15-4-2-14(3-5-15)20-7-9-24-10-8-20;1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h4-14,16,26H,3,15H2,1-2H3,(H,25,29);2-12,14,23H,13H2,1H3,(H,26,27);3-8,13-14H,2,9-12H2,1H3,(H,21,25);1-6,11-12H,7-10H2,(H,22,23);2-9H,1H3;1-8H,(H,18,19)
InChIKeyKTDWLMCRERKEHD-UHFFFAOYSA-N
MW2063.98 g/mol
LogP21.57
Rot. Bonds22

About 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid

1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 159233267) has the molecular formula C113H102Br2N18O12 and a molecular weight of 2063.98 g/mol. Its IUPAC name is 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid
PubChem CID159233267
Molecular FormulaC113H102Br2N18O12
Molecular Weight2063.98 g/mol
Exact Mass2060.63
IUPAC Name1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid
SMILESCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1.CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(NCc2cccc(C)c2)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.Cc1cccc(CNc2ccc(-n3cnc4cc(C(=O)O)ccc43)cc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H24N4O.C22H19N3O2.C20H22N4O2.C18H17N3O3.C15H11BrN2O2.C14H9BrN2O2/c1-3-25-24(29)19-7-12-23-22(14-19)27-16-28(23)21-10-8-20(9-11-21)26-15-18-6-4-5-17(2)13-18;1-15-3-2-4-16(11-15)13-23-18-6-8-19(9-7-18)25-14-24-20-12-17(22(26)27)5-10-21(20)25;1-2-21-20(25)15-3-8-19-18(13-15)22-14-24(19)17-6-4-16(5-7-17)23-9-11-26-12-10-23;22-18(23)13-1-6-17-16(11-13)19-12-21(17)15-4-2-14(3-5-15)20-7-9-24-10-8-20;1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h4-14,16,26H,3,15H2,1-2H3,(H,25,29);2-12,14,23H,13H2,1H3,(H,26,27);3-8,13-14H,2,9-12H2,1H3,(H,21,25);1-6,11-12H,7-10H2,(H,22,23);2-9H,1H3;1-8H,(H,18,19)
InChIKeyKTDWLMCRERKEHD-UHFFFAOYSA-N
XLogP21.57
TPSA352.32 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.98
LogP ≤ 521.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzimidazole-5-carboxylate monohydrate
CID 139084608
2-(Dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
potassium;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;[6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-imidazol-1-ylmethanolate;6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzimidazole-5-carboxamide;di(imidazol-1-yl)methanone;methyl 6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;O-[2-[(2-methylpropan-2-yl)oxy]ethyl]hydroxylamine;hydrate
CID 157090526
4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide;4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoic acid
CID 157769069
4-[6-Bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
CID 157920601
Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
CID 158183230
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)
CID 159092545
sodium;(2S)-2-aminopropan-1-ol;bromozinc(1+);N-[(2S)-1-hydroxypropan-2-yl]-3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxamide;1-iodo-2-methylpropane;methyl 7-iodo-3H-benzimidazole-5-carboxylate;methyl 7-iodo-3-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylate;3-(2-methylpropyl)-7-(5-methyl-2-pyridinyl)benzimidazole-5-carboxylic acid;5-methyl-2H-pyridin-2-ide;hydroxide
CID 159421683
CID 159623505
CID 159623505
lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane
CID 159802487
3-(2-amino-4-methylphenyl)propan-1-ol;2-amino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carboxylic acid;8-(bromomethyl)quinoline;butane;ethane;ethyl 2-amino-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate;[2-imino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)benzimidazol-5-yl]methanol;methanimine;1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carbaldehyde
CID 159984198
Sodium;2-(benzhydrylamino)-3-(2-phenylethyl)benzimidazole-5-carboxamide;2-(benzhydrylamino)-3-(2-phenylethyl)benzimidazole-5-carboxylate;bis(2-(benzhydrylamino)-3-(2-phenylethyl)benzimidazole-5-carboxylic acid);ethane;methyl 2-(benzhydrylamino)-3-(2-phenylethyl)benzimidazole-5-carboxylate
CID 160131840

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid (CID 159233267) is 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid is CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1.CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(NCc2cccc(C)c2)cc1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.Cc1cccc(CNc2ccc(-n3cnc4cc(C(=O)O)ccc43)cc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(Br)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is KTDWLMCRERKEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O.C22H19N3O2.C20H22N4O2.C18H17N3O3.C15H11BrN2O2.C14H9BrN2O2/c1-3-25-24(29)19-7-12-23-22(14-19)27-16-28(23)21-10-8-20(9-11-21)26-15-18-6-4-5-17(2)13-18;1-15-3-2-4-16(11-15)13-23-18-6-8-19(9-7-18)25-14-24-20-12-17(22(26)27)5-10-21(20)25;1-2-21-20(25)15-3-8-19-18(13-15)22-14-24(19)17-6-4-16(5-7-17)23-9-11-26-12-10-23;22-18(23)13-1-6-17-16(11-13)19-12-21(17)15-4-2-14(3-5-15)20-7-9-24-10-8-20;1-20-15(19)10-2-7-14-13(8-10)17-9-18(14)12-5-3-11(16)4-6-12;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h4-14,16,26H,3,15H2,1-2H3,(H,25,29);2-12,14,23H,13H2,1H3,(H,26,27);3-8,13-14H,2,9-12H2,1H3,(H,21,25);1-6,11-12H,7-10H2,(H,22,23);2-9H,1H3;1-8H,(H,18,19).
What are the key properties of 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid?
1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 2063.98 g/mol, XLogP of 21.57, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).