4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H40N8O2 — CID 11376210

IUPAC4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C30H40N8O2/c1-6-17-40-24-15-16-25-26(18-24)37(5)29(31-25)38(23-13-11-22(12-14-23)30(2,3)4)19-20-7-9-21(10-8-20)27(39)32-28-33-35-36-34-28/h7-10,15-16,18,22-23H,6,11-14,17,19H2,1-5H3,(H2,32,33,34,35,36,39)
InChIKeySCWXJXQSCXJQET-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.74
Rot. Bonds9

About 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11376210) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11376210
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C30H40N8O2/c1-6-17-40-24-15-16-25-26(18-24)37(5)29(31-25)38(23-13-11-22(12-14-23)30(2,3)4)19-20-7-9-21(10-8-20)27(39)32-28-33-35-36-34-28/h7-10,15-16,18,22-23H,6,11-14,17,19H2,1-5H3,(H2,32,33,34,35,36,39)
InChIKeySCWXJXQSCXJQET-UHFFFAOYSA-N
XLogP5.74
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.74
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)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11376210) is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is SCWXJXQSCXJQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-6-17-40-24-15-16-25-26(18-24)37(5)29(31-25)38(23-13-11-22(12-14-23)30(2,3)4)19-20-7-9-21(10-8-20)27(39)32-28-33-35-36-34-28/h7-10,15-16,18,22-23H,6,11-14,17,19H2,1-5H3,(H2,32,33,34,35,36,39).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 544.70 g/mol, XLogP of 5.74, 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)-(1-methyl-6-propoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11376210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).