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

C28H36N8O2 — CID 44561479

IUPAC4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C28H36N8O2/c1-28(2,3)20-10-12-21(13-11-20)36(27-29-23-15-14-22(38-5)16-24(23)35(27)4)17-18-6-8-19(9-7-18)25(37)30-26-31-33-34-32-26/h6-9,14-16,20-21H,10-13,17H2,1-5H3,(H2,30,31,32,33,34,37)
InChIKeyITADOTUWBBIWST-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.96
Rot. Bonds7

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

4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 44561479) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID44561479
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(C)c2c1
InChIInChI=1S/C28H36N8O2/c1-28(2,3)20-10-12-21(13-11-20)36(27-29-23-15-14-22(38-5)16-24(23)35(27)4)17-18-6-8-19(9-7-18)25(37)30-26-31-33-34-32-26/h6-9,14-16,20-21H,10-13,17H2,1-5H3,(H2,30,31,32,33,34,37)
InChIKeyITADOTUWBBIWST-UHFFFAOYSA-N
XLogP4.96
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.96
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)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 44561479) is 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is COc1ccc2nc(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)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is ITADOTUWBBIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-28(2,3)20-10-12-21(13-11-20)36(27-29-23-15-14-22(38-5)16-24(23)35(27)4)17-18-6-8-19(9-7-18)25(37)30-26-31-33-34-32-26/h6-9,14-16,20-21H,10-13,17H2,1-5H3,(H2,30,31,32,33,34,37).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 516.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-(6-methoxy-1-methylbenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 44561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).