1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one

C95H94BrN17O8 — CID 159799581

IUPAC1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
SMILESC=CC(=C)C(=O)C(=O)c1ccc(CBr)cc1.CCO.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C34H29N7O.C27H25N3O3.C13H11BrO2.C12H15N3O.C7H8N4.C2H6O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-3-9(2)12(15)13(16)11-6-4-10(8-14)5-7-11;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h1-13,18-19,21,25,38H,14-17,20H2,(H,39,42);1-13,22H,14-18H2,(H,28,33);3-7H,1-2,8H2;1-4,9,13H,5-8H2,(H,14,16);1-3H,8-9H2,(H,10,11);3H,2H2,1H3
InChIKeyMMHNMURCANNSTE-UHFFFAOYSA-N
MW1681.81 g/mol
LogP15.61
Rot. Bonds17

About 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one

1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one (PubChem CID 159799581) has the molecular formula C95H94BrN17O8 and a molecular weight of 1681.81 g/mol. Its IUPAC name is 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
PubChem CID159799581
Molecular FormulaC95H94BrN17O8
Molecular Weight1681.81 g/mol
Exact Mass1679.67
IUPAC Name1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
SMILESC=CC(=C)C(=O)C(=O)c1ccc(CBr)cc1.CCO.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1
InChIInChI=1S/C34H29N7O.C27H25N3O3.C13H11BrO2.C12H15N3O.C7H8N4.C2H6O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-3-9(2)12(15)13(16)11-6-4-10(8-14)5-7-11;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h1-13,18-19,21,25,38H,14-17,20H2,(H,39,42);1-13,22H,14-18H2,(H,28,33);3-7H,1-2,8H2;1-4,9,13H,5-8H2,(H,14,16);1-3H,8-9H2,(H,10,11);3H,2H2,1H3
InChIKeyMMHNMURCANNSTE-UHFFFAOYSA-N
XLogP15.61
TPSA355.57 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.81
LogP ≤ 515.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one with MolForge

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Related Compounds

bis(1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one);4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460064
1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;(5S)-1-(3H-benzimidazol-5-yl)-5-[4-(4,4-difluorocyclohexyl)phenyl]imidazolidin-2-one;4-(4,4-difluorocyclohexyl)benzaldehyde;4-(4,4-difluorocyclohexyl)benzonitrile;4-(4-oxocyclohexyl)benzonitrile
CID 159460065
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethane-1,2-dione;N,N-dimethyl-1-[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methanamine;ethanol
CID 161244170
benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 161478805
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 162052288

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The IUPAC name of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one (CID 159799581) is 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The canonical SMILES for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one is C=CC(=C)C(=O)C(=O)c1ccc(CBr)cc1.CCO.Nc1cc2nc[nH]c2cc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1.
What is the InChIKey of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
The InChIKey is MMHNMURCANNSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O.C27H25N3O3.C13H11BrO2.C12H15N3O.C7H8N4.C2H6O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-3-9(2)12(15)13(16)11-6-4-10(8-14)5-7-11;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;8-4-1-6-7(2-5(4)9)11-3-10-6;1-2-3/h1-13,18-19,21,25,38H,14-17,20H2,(H,39,42);1-13,22H,14-18H2,(H,28,33);3-7H,1-2,8H2;1-4,9,13H,5-8H2,(H,14,16);1-3H,8-9H2,(H,10,11);3H,2H2,1H3.
What are the key properties of 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one?
1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one has a molecular weight of 1681.81 g/mol, XLogP of 15.61, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-5,6-diamine;1-[4-(bromomethyl)phenyl]-3-methylidenepent-4-ene-1,2-dione;ethanol;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(6-phenyl-8H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 159799581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).