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

C29H29Cl2N3O2 — CID 23515485

IUPAC1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNCCc3ccc(Cl)cc3Cl)c1)n2C1CCCCC1
InChIInChI=1S/C29H29Cl2N3O2/c30-23-11-9-20(25(31)17-23)13-14-32-18-19-5-4-6-21(15-19)28-33-26-16-22(29(35)36)10-12-27(26)34(28)24-7-2-1-3-8-24/h4-6,9-12,15-17,24,32H,1-3,7-8,13-14,18H2,(H,35,36)
InChIKeyVLQLRMBENFMMGL-UHFFFAOYSA-N
MW522.48 g/mol
LogP7.55
Rot. Bonds8

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

1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515485) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515485
Molecular FormulaC29H29Cl2N3O2
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNCCc3ccc(Cl)cc3Cl)c1)n2C1CCCCC1
InChIInChI=1S/C29H29Cl2N3O2/c30-23-11-9-20(25(31)17-23)13-14-32-18-19-5-4-6-21(15-19)28-33-26-16-22(29(35)36)10-12-27(26)34(28)24-7-2-1-3-8-24/h4-6,9-12,15-17,24,32H,1-3,7-8,13-14,18H2,(H,35,36)
InChIKeyVLQLRMBENFMMGL-UHFFFAOYSA-N
XLogP7.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515504
1-cyclohexyl-2-[4-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515558
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
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
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
2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515872
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515485) is 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNCCc3ccc(Cl)cc3Cl)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is VLQLRMBENFMMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2/c30-23-11-9-20(25(31)17-23)13-14-32-18-19-5-4-6-21(15-19)28-33-26-16-22(29(35)36)10-12-27(26)34(28)24-7-2-1-3-8-24/h4-6,9-12,15-17,24,32H,1-3,7-8,13-14,18H2,(H,35,36).
What are the key properties of 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 522.48 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).