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

C29H38N8O2 — CID 44561439

IUPAC4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)C1CCC(C(C)(C)C)CC1)n2C
InChIInChI=1S/C29H38N8O2/c1-6-39-23-15-16-25-24(17-23)30-28(36(25)5)37(22-13-11-21(12-14-22)29(2,3)4)18-19-7-9-20(10-8-19)26(38)31-27-32-34-35-33-27/h7-10,15-17,21-22H,6,11-14,18H2,1-5H3,(H2,31,32,33,34,35,38)
InChIKeyUGNLDDCLOPBPBY-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.35
Rot. Bonds8

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

4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 44561439) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID44561439
Molecular FormulaC29H38N8O2
Molecular Weight530.68 g/mol
Exact Mass530.31
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)C1CCC(C(C)(C)C)CC1)n2C
InChIInChI=1S/C29H38N8O2/c1-6-39-23-15-16-25-24(17-23)30-28(36(25)5)37(22-13-11-21(12-14-22)29(2,3)4)18-19-7-9-20(10-8-19)26(38)31-27-32-34-35-33-27/h7-10,15-17,21-22H,6,11-14,18H2,1-5H3,(H2,31,32,33,34,35,38)
InChIKeyUGNLDDCLOPBPBY-UHFFFAOYSA-N
XLogP5.35
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.35
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-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 44561439) is 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)C1CCC(C(C)(C)C)CC1)n2C.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is UGNLDDCLOPBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-6-39-23-15-16-25-24(17-23)30-28(36(25)5)37(22-13-11-21(12-14-22)29(2,3)4)18-19-7-9-20(10-8-19)26(38)31-27-32-34-35-33-27/h7-10,15-17,21-22H,6,11-14,18H2,1-5H3,(H2,31,32,33,34,35,38).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(5-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 530.68 g/mol, XLogP of 5.35, 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-ethoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 44561439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).