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

C32H42N8O2 — CID 11169089

IUPAC4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIInChI=1S/C32H42N8O2/c1-32(2,3)23-13-15-24(16-14-23)40(20-21-9-11-22(12-10-21)29(41)34-30-35-37-38-36-30)31-33-27-19-26(17-18-28(27)39(31)4)42-25-7-5-6-8-25/h9-12,17-19,23-25H,5-8,13-16,20H2,1-4H3,(H2,34,35,36,37,38,41)
InChIKeyJODMSXNYADHQBE-UHFFFAOYSA-N
MW570.74 g/mol
LogP6.27
Rot. Bonds8

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

4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11169089) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11169089
Molecular FormulaC32H42N8O2
Molecular Weight570.74 g/mol
Exact Mass570.34
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIInChI=1S/C32H42N8O2/c1-32(2,3)23-13-15-24(16-14-23)40(20-21-9-11-22(12-10-21)29(41)34-30-35-37-38-36-30)31-33-27-19-26(17-18-28(27)39(31)4)42-25-7-5-6-8-25/h9-12,17-19,23-25H,5-8,13-16,20H2,1-4H3,(H2,34,35,36,37,38,41)
InChIKeyJODMSXNYADHQBE-UHFFFAOYSA-N
XLogP6.27
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11169089) is 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is JODMSXNYADHQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-32(2,3)23-13-15-24(16-14-23)40(20-21-9-11-22(12-10-21)29(41)34-30-35-37-38-36-30)31-33-27-19-26(17-18-28(27)39(31)4)42-25-7-5-6-8-25/h9-12,17-19,23-25H,5-8,13-16,20H2,1-4H3,(H2,34,35,36,37,38,41).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 570.74 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-(5-cyclopentyloxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11169089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).