2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H33N3O2 — CID 23515899

IUPAC2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1
InChIInChI=1S/C34H33N3O2/c38-34(39)28-19-20-31-30(22-28)36-33(37(31)29-17-8-3-9-18-29)27-16-10-11-24(21-27)23-35-32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-2,4-7,10-16,19-22,29,32,35H,3,8-9,17-18,23H2,(H,38,39)
InChIKeyHNHHRDUYIQJTEV-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.79
Rot. Bonds8

About 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515899) has the molecular formula C34H33N3O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515899
Molecular FormulaC34H33N3O2
Molecular Weight515.66 g/mol
Exact Mass515.26
IUPAC Name2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1
InChIInChI=1S/C34H33N3O2/c38-34(39)28-19-20-31-30(22-28)36-33(37(31)29-17-8-3-9-18-29)27-16-10-11-24(21-27)23-35-32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-2,4-7,10-16,19-22,29,32,35H,3,8-9,17-18,23H2,(H,38,39)
InChIKeyHNHHRDUYIQJTEV-UHFFFAOYSA-N
XLogP7.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-2-[3-[[(3,4-dichlorophenyl)methylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515504
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
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-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515485
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
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
2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515906
2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515885
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515899) is 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNC(c3ccccc3)c3ccccc3)c1)n2C1CCCCC1.
What is the InChIKey of 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is HNHHRDUYIQJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O2/c38-34(39)28-19-20-31-30(22-28)36-33(37(31)29-17-8-3-9-18-29)27-16-10-11-24(21-27)23-35-32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-2,4-7,10-16,19-22,29,32,35H,3,8-9,17-18,23H2,(H,38,39).
What are the key properties of 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(benzhydrylamino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).