1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine

C58H66N8O7 — CID 158477820

IUPAC1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C29H32N4O3.C19H19N3O2.C10H15NO2/c1-35-26-14-11-20(18-27(26)36-2)15-17-31-29(34)21-12-13-25-24(19-21)32-28(23-10-6-7-16-30-23)33(25)22-8-4-3-5-9-22;23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h6-7,10-14,16,18-19,22H,3-5,8-9,15,17H2,1-2H3,(H,31,34);4-5,8-12,14H,1-3,6-7H2,(H,23,24);3-4,7H,5-6,11H2,1-2H3
InChIKeyHHDNZJUFIZSHMQ-UHFFFAOYSA-N
MW987.22 g/mol
LogP11.10
Rot. Bonds15

About 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 158477820) has the molecular formula C58H66N8O7 and a molecular weight of 987.22 g/mol. Its IUPAC name is 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID158477820
Molecular FormulaC58H66N8O7
Molecular Weight987.22 g/mol
Exact Mass986.51
IUPAC Name1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIInChI=1S/C29H32N4O3.C19H19N3O2.C10H15NO2/c1-35-26-14-11-20(18-27(26)36-2)15-17-31-29(34)21-12-13-25-24(19-21)32-28(23-10-6-7-16-30-23)33(25)22-8-4-3-5-9-22;23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h6-7,10-14,16,18-19,22H,3-5,8-9,15,17H2,1-2H3,(H,31,34);4-5,8-12,14H,1-3,6-7H2,(H,23,24);3-4,7H,5-6,11H2,1-2H3
InChIKeyHHDNZJUFIZSHMQ-UHFFFAOYSA-N
XLogP11.10
TPSA190.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.22
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine with MolForge

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Related Compounds

1-cyclopentyl-2-[4-(2-pyridin-4-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515730
1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515556
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
1-cyclohexyl-2-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 153153541
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48846690
3-methyl-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,2-oxazole-5-carboxamide
CID 167635051
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
1-cyclopentyl-2-[3-(naphthalen-1-ylmethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515648
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
3-(cyclohexanecarbonylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 39899444
1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
CID 5276020

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine (CID 158477820) is 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is HHDNZJUFIZSHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C19H19N3O2.C10H15NO2/c1-35-26-14-11-20(18-27(26)36-2)15-17-31-29(34)21-12-13-25-24(19-21)32-28(23-10-6-7-16-30-23)33(25)22-8-4-3-5-9-22;23-19(24)13-9-10-17-16(12-13)21-18(15-8-4-5-11-20-15)22(17)14-6-2-1-3-7-14;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h6-7,10-14,16,18-19,22H,3-5,8-9,15,17H2,1-2H3,(H,31,34);4-5,8-12,14H,1-3,6-7H2,(H,23,24);3-4,7H,5-6,11H2,1-2H3.
What are the key properties of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine?
1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 987.22 g/mol, XLogP of 11.10, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 158477820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).