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

C33H44N8O2 — CID 44561440

IUPAC4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-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(OCC3CCCC3)ccc21
InChIInChI=1S/C33H44N8O2/c1-33(2,3)25-13-15-26(16-14-25)41(20-22-9-11-24(12-10-22)30(42)35-31-36-38-39-37-31)32-34-28-19-27(17-18-29(28)40(32)4)43-21-23-7-5-6-8-23/h9-12,17-19,23,25-26H,5-8,13-16,20-21H2,1-4H3,(H2,35,36,37,38,39,42)
InChIKeyKJIBSXNERLKBDV-UHFFFAOYSA-N
MW584.77 g/mol
LogP6.52
Rot. Bonds9

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

4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 44561440) has the molecular formula C33H44N8O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID44561440
Molecular FormulaC33H44N8O2
Molecular Weight584.77 g/mol
Exact Mass584.36
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-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(OCC3CCCC3)ccc21
InChIInChI=1S/C33H44N8O2/c1-33(2,3)25-13-15-26(16-14-25)41(20-22-9-11-24(12-10-22)30(42)35-31-36-38-39-37-31)32-34-28-19-27(17-18-29(28)40(32)4)43-21-23-7-5-6-8-23/h9-12,17-19,23,25-26H,5-8,13-16,20-21H2,1-4H3,(H2,35,36,37,38,39,42)
InChIKeyKJIBSXNERLKBDV-UHFFFAOYSA-N
XLogP6.52
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 56.52
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-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 44561440) is 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-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(OCC3CCCC3)ccc21.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KJIBSXNERLKBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O2/c1-33(2,3)25-13-15-26(16-14-25)41(20-22-9-11-24(12-10-22)30(42)35-31-36-38-39-37-31)32-34-28-19-27(17-18-29(28)40(32)4)43-21-23-7-5-6-8-23/h9-12,17-19,23,25-26H,5-8,13-16,20-21H2,1-4H3,(H2,35,36,37,38,39,42).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[5-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 584.77 g/mol, XLogP of 6.52, 9 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-(cyclopentylmethoxy)-1-methylbenzimidazol-2-yl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 44561440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).