4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate

C81H80FN11O18 — CID 165068369

IUPAC4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1.COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1.COc1ccc(N)cc1
InChIInChI=1S/C20H21N3O2.C16H14N2O3.C15H14N2O5.C15H16N2O3.C8H6FNO4.C7H9NO/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18;1-21-12-6-4-11(5-7-12)16-13-8-3-10(15(18)22-2)9-14(13)17(19)20;1-19-12-6-4-11(5-7-12)17-14-8-3-10(9-13(14)16)15(18)20-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9-7-4-2-6(8)3-5-7/h5-10,13-14H,2-4,11-12H2,1H3;3-10H,1-2H3;3-9,16H,1-2H3;3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,8H2,1H3
InChIKeySIMDSGWNDYQQEE-UHFFFAOYSA-N
MW1514.59 g/mol
LogP15.22
Rot. Bonds18

About 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate

4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate (PubChem CID 165068369) has the molecular formula C81H80FN11O18 and a molecular weight of 1514.59 g/mol. Its IUPAC name is 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
PubChem CID165068369
Molecular FormulaC81H80FN11O18
Molecular Weight1514.59 g/mol
Exact Mass1513.57
IUPAC Name4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1.COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1.COc1ccc(N)cc1
InChIInChI=1S/C20H21N3O2.C16H14N2O3.C15H14N2O5.C15H16N2O3.C8H6FNO4.C7H9NO/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18;1-21-12-6-4-11(5-7-12)16-13-8-3-10(15(18)22-2)9-14(13)17(19)20;1-19-12-6-4-11(5-7-12)17-14-8-3-10(9-13(14)16)15(18)20-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9-7-4-2-6(8)3-5-7/h5-10,13-14H,2-4,11-12H2,1H3;3-10H,1-2H3;3-9,16H,1-2H3;3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,8H2,1H3
InChIKeySIMDSGWNDYQQEE-UHFFFAOYSA-N
XLogP15.22
TPSA369.68 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.59
LogP ≤ 515.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(4-methoxyphenethyl)-2-(4-fluoro-3-nitrophenyl)-1H-benzimidazole-5-carboxylate
CID 44517670
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyridin-2-yl]-4-nitrobenzamide
CID 24850026
2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
CID 58993801
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
CID 58993821
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide
CID 67011387
1-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 67011557
3H-benzimidazol-5-yl-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone;3H-benzimidazol-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 69730441
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(3-morpholin-3-ylpropyl)benzimidazole-5-carboxamide
CID 91447350
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457547
1-[[2-[3-(N-[5-carboxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-4-methoxyanilino)-1,1-difluoropropyl]phenyl]methyl]-2-(3-fluoro-4-methoxyanilino)benzimidazole-5-carboxylic acid
CID 145530210
6-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 154948597

Frequently Asked Questions

What is the IUPAC name of 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The IUPAC name of 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate (CID 165068369) is 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c(N)c1.COC(=O)c1ccc(Nc2ccc(OC)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1.COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1.COc1ccc(N)cc1.
What is the InChIKey of 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
The InChIKey is SIMDSGWNDYQQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C16H14N2O3.C15H14N2O5.C15H16N2O3.C8H6FNO4.C7H9NO/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22;1-20-13-6-4-12(5-7-13)18-10-17-14-9-11(16(19)21-2)3-8-15(14)18;1-21-12-6-4-11(5-7-12)16-13-8-3-10(15(18)22-2)9-14(13)17(19)20;1-19-12-6-4-11(5-7-12)17-14-8-3-10(9-13(14)16)15(18)20-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9-7-4-2-6(8)3-5-7/h5-10,13-14H,2-4,11-12H2,1H3;3-10H,1-2H3;3-9,16H,1-2H3;3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,8H2,1H3.
What are the key properties of 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate?
4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate has a molecular weight of 1514.59 g/mol, XLogP of 15.22, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyaniline;[1-(4-methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone;methyl 3-amino-4-(4-methoxyanilino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(4-methoxyanilino)-3-nitrobenzoate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 165068369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).