4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate

C119H141N15O15 — CID 91449266

IUPAC4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C27H34N4O3.C24H27N3O3.C23H25N3O3.C23H28N2O3.C22H27N3O3/c1-20-28-24-13-12-23(26(32)30-14-6-4-5-7-15-30)18-25(24)31(20)19-21-8-10-22(11-9-21)27(33)34-17-16-29(2)3;1-17-25-21-12-11-20(23(28)26-13-5-3-4-6-14-26)15-22(21)27(17)16-18-7-9-19(10-8-18)24(29)30-2;1-16-24-20-11-10-19(22(27)25-12-4-2-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29;1-17-7-10-20(22(26)25-13-5-3-4-6-14-25)15-21(17)24-16-18-8-11-19(12-9-18)23(27)28-2;1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h8-13,18H,4-7,14-17,19H2,1-3H3;7-12,15H,3-6,13-14,16H2,1-2H3;6-11,14H,2-5,12-13,15H2,1H3,(H,28,29);7-12,15,24H,3-6,13-14,16H2,1-2H3;6-11,14,24H,2-5,12-13,15,23H2,1H3
InChIKeyUPPJRIJGAWFWQP-UHFFFAOYSA-N
MW2021.53 g/mol
LogP20.52
Rot. Bonds25

About 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate

4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate (PubChem CID 91449266) has the molecular formula C119H141N15O15 and a molecular weight of 2021.53 g/mol. Its IUPAC name is 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate
PubChem CID91449266
Molecular FormulaC119H141N15O15
Molecular Weight2021.53 g/mol
Exact Mass2020.07
IUPAC Name4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C27H34N4O3.C24H27N3O3.C23H25N3O3.C23H28N2O3.C22H27N3O3/c1-20-28-24-13-12-23(26(32)30-14-6-4-5-7-15-30)18-25(24)31(20)19-21-8-10-22(11-9-21)27(33)34-17-16-29(2)3;1-17-25-21-12-11-20(23(28)26-13-5-3-4-6-14-26)15-22(21)27(17)16-18-7-9-19(10-8-18)24(29)30-2;1-16-24-20-11-10-19(22(27)25-12-4-2-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29;1-17-7-10-20(22(26)25-13-5-3-4-6-14-25)15-21(17)24-16-18-8-11-19(12-9-18)23(27)28-2;1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h8-13,18H,4-7,14-17,19H2,1-3H3;7-12,15H,3-6,13-14,16H2,1-2H3;6-11,14H,2-5,12-13,15H2,1H3,(H,28,29);7-12,15,24H,3-6,13-14,16H2,1-2H3;6-11,14,24H,2-5,12-13,15,23H2,1H3
InChIKeyUPPJRIJGAWFWQP-UHFFFAOYSA-N
XLogP20.52
TPSA350.83 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.53
LogP ≤ 520.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-[4-[[4-Methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353933
2-[4-[[4-Methyl-6-(2-morpholin-4-ylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73355474
2-[4-[[6-[[(2S)-2-hydroxy-2-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127034874
2-[4-[[6-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127034875
2-[4-[[6-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127036105
2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127036107
2-[4-[[6-[[(1R)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127036108
2-[4-[[6-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 127036297
ethyl 3-(N-[2-(2-oxo-2-phenylmethoxyethyl)-1-[[4-[N'-(2-oxo-2-phenylmethoxyethyl)carbamimidoyl]phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carbonyl]anilino)propanoate
CID 168297842
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate
CID 118223955
2-[4-[[2-(4-Acetamidopiperidin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-6-fluorocyclohexa-1,5-dien-1-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 142999641
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate (CID 91449266) is 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCCC4)cc32)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1.
What is the InChIKey of 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate?
The InChIKey is UPPJRIJGAWFWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.C24H27N3O3.C23H25N3O3.C23H28N2O3.C22H27N3O3/c1-20-28-24-13-12-23(26(32)30-14-6-4-5-7-15-30)18-25(24)31(20)19-21-8-10-22(11-9-21)27(33)34-17-16-29(2)3;1-17-25-21-12-11-20(23(28)26-13-5-3-4-6-14-26)15-22(21)27(17)16-18-7-9-19(10-8-18)24(29)30-2;1-16-24-20-11-10-19(22(27)25-12-4-2-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29;1-17-7-10-20(22(26)25-13-5-3-4-6-14-25)15-21(17)24-16-18-8-11-19(12-9-18)23(27)28-2;1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h8-13,18H,4-7,14-17,19H2,1-3H3;7-12,15H,3-6,13-14,16H2,1-2H3;6-11,14H,2-5,12-13,15H2,1H3,(H,28,29);7-12,15,24H,3-6,13-14,16H2,1-2H3;6-11,14,24H,2-5,12-13,15,23H2,1H3.
What are the key properties of 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate?
4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate has a molecular weight of 2021.53 g/mol, XLogP of 20.52, 25 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoic acid;2-(dimethylamino)ethyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[5-(azepane-1-carbonyl)-2-methylanilino]methyl]benzoate;methyl 4-[[6-(azepane-1-carbonyl)-2-methylbenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 91449266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).