2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride

C30H36ClN5O — CID 68957984

IUPAC2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-n3ccnc3)cc2)nc2ccccc21
InChIInChI=1S/C30H35N5O.ClH/c31-29(36)30(23-9-3-1-4-10-23,24-11-5-2-6-12-24)35-27-14-8-7-13-26(27)33-28(35)22-15-17-25(18-16-22)34-20-19-32-21-34;/h7-8,13-21,23-24H,1-6,9-12H2,(H2,31,36);1H
InChIKeyGDBLPZVPXUEHBR-UHFFFAOYSA-N
MW518.11 g/mol
LogP6.65
Rot. Bonds6

About 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride

2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride (PubChem CID 68957984) has the molecular formula C30H36ClN5O and a molecular weight of 518.11 g/mol. Its IUPAC name is 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride
PubChem CID68957984
Molecular FormulaC30H36ClN5O
Molecular Weight518.11 g/mol
Exact Mass517.26
IUPAC Name2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-n3ccnc3)cc2)nc2ccccc21
InChIInChI=1S/C30H35N5O.ClH/c31-29(36)30(23-9-3-1-4-10-23,24-11-5-2-6-12-24)35-27-14-8-7-13-26(27)33-28(35)22-15-17-25(18-16-22)34-20-19-32-21-34;/h7-8,13-21,23-24H,1-6,9-12H2,(H2,31,36);1H
InChIKeyGDBLPZVPXUEHBR-UHFFFAOYSA-N
XLogP6.65
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.11
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride?
The IUPAC name of 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride (CID 68957984) is 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride.
What is the SMILES notation for 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride?
The canonical SMILES for 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride is Cl.NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(-c2ccc(-n3ccnc3)cc2)nc2ccccc21.
What is the InChIKey of 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride?
The InChIKey is GDBLPZVPXUEHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.ClH/c31-29(36)30(23-9-3-1-4-10-23,24-11-5-2-6-12-24)35-27-14-8-7-13-26(27)33-28(35)22-15-17-25(18-16-22)34-20-19-32-21-34;/h7-8,13-21,23-24H,1-6,9-12H2,(H2,31,36);1H.
What are the key properties of 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride?
2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride has a molecular weight of 518.11 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-2-[2-(4-imidazol-1-ylphenyl)benzimidazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 68957984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).