4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C33H38N8O — CID 11261540

IUPAC4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C33H38N8O/c1-33(2,3)26-17-19-27(20-18-26)40(21-24-13-15-25(16-14-24)30(42)35-31-36-38-39-37-31)32-34-28-11-7-8-12-29(28)41(32)22-23-9-5-4-6-10-23/h4-16,26-27H,17-22H2,1-3H3,(H2,35,36,37,38,39,42)
InChIKeyFXJJYZOPMRBMIK-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.46
Rot. Bonds8

About 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11261540) has the molecular formula C33H38N8O and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11261540
Molecular FormulaC33H38N8O
Molecular Weight562.72 g/mol
Exact Mass562.32
IUPAC Name4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C33H38N8O/c1-33(2,3)26-17-19-27(20-18-26)40(21-24-13-15-25(16-14-24)30(42)35-31-36-38-39-37-31)32-34-28-11-7-8-12-29(28)41(32)22-23-9-5-4-6-10-23/h4-16,26-27H,17-22H2,1-3H3,(H2,35,36,37,38,39,42)
InChIKeyFXJJYZOPMRBMIK-UHFFFAOYSA-N
XLogP6.46
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11261540) is 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is FXJJYZOPMRBMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O/c1-33(2,3)26-17-19-27(20-18-26)40(21-24-13-15-25(16-14-24)30(42)35-31-36-38-39-37-31)32-34-28-11-7-8-12-29(28)41(32)22-23-9-5-4-6-10-23/h4-16,26-27H,17-22H2,1-3H3,(H2,35,36,37,38,39,42).
What are the key properties of 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 562.72 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylbenzimidazol-2-yl)-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11261540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).