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

C30H38N8O2 — CID 11432704

IUPAC4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)C1CCC(C(C)(C)C)CC1)n2C
InChIInChI=1S/C30H38N8O2/c1-6-17-40-24-15-16-26-25(18-24)31-29(37(26)5)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/h6-10,15-16,18,22-23H,1,11-14,17,19H2,2-5H3,(H2,32,33,34,35,36,39)
InChIKeyRGBCQKRUFCGDTG-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.51
Rot. Bonds9

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

4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11432704) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11432704
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)C1CCC(C(C)(C)C)CC1)n2C
InChIInChI=1S/C30H38N8O2/c1-6-17-40-24-15-16-26-25(18-24)31-29(37(26)5)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/h6-10,15-16,18,22-23H,1,11-14,17,19H2,2-5H3,(H2,32,33,34,35,36,39)
InChIKeyRGBCQKRUFCGDTG-UHFFFAOYSA-N
XLogP5.51
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11432704) is 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is C=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)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is RGBCQKRUFCGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-6-17-40-24-15-16-26-25(18-24)31-29(37(26)5)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/h6-10,15-16,18,22-23H,1,11-14,17,19H2,2-5H3,(H2,32,33,34,35,36,39).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(1-methyl-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 542.69 g/mol, XLogP of 5.51, 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-5-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).