1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid

C28H27Cl2N3O2 — CID 23515504

IUPAC1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNCc3ccc(Cl)c(Cl)c3)c1)n2C1CCCCC1
InChIInChI=1S/C28H27Cl2N3O2/c29-23-11-9-19(14-24(23)30)17-31-16-18-5-4-6-20(13-18)27-32-25-15-21(28(34)35)10-12-26(25)33(27)22-7-2-1-3-8-22/h4-6,9-15,22,31H,1-3,7-8,16-17H2,(H,34,35)
InChIKeyXIBNDRSECLGKGX-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.50
Rot. Bonds7

About 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515504) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515504
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNCc3ccc(Cl)c(Cl)c3)c1)n2C1CCCCC1
InChIInChI=1S/C28H27Cl2N3O2/c29-23-11-9-19(14-24(23)30)17-31-16-18-5-4-6-20(13-18)27-32-25-15-21(28(34)35)10-12-26(25)33(27)22-7-2-1-3-8-22/h4-6,9-15,22,31H,1-3,7-8,16-17H2,(H,34,35)
InChIKeyXIBNDRSECLGKGX-UHFFFAOYSA-N
XLogP7.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515485
2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515899
1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515478
1-cyclopentyl-2-[3-(3-hydroxypropyl)phenyl]benzimidazole-5-carboxylic acid
CID 71216208
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 89380438
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515872
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515906

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515504) is 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNCc3ccc(Cl)c(Cl)c3)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is XIBNDRSECLGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c29-23-11-9-19(14-24(23)30)17-31-16-18-5-4-6-20(13-18)27-32-25-15-21(28(34)35)10-12-26(25)33(27)22-7-2-1-3-8-22/h4-6,9-15,22,31H,1-3,7-8,16-17H2,(H,34,35).
What are the key properties of 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 508.45 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).