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

C31H40N8O2 — CID 11330384

IUPAC4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(CC)c2c1
InChIInChI=1S/C31H40N8O2/c1-6-18-41-25-16-17-26-27(19-25)38(7-2)30(32-26)39(24-14-12-23(13-15-24)31(3,4)5)20-21-8-10-22(11-9-21)28(40)33-29-34-36-37-35-29/h6,8-11,16-17,19,23-24H,1,7,12-15,18,20H2,2-5H3,(H2,33,34,35,36,37,40)
InChIKeyWNXFLRCVQYOJSO-UHFFFAOYSA-N
MW556.72 g/mol
LogP6.00
Rot. Bonds10

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

4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11330384) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11330384
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESC=CCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(CC)c2c1
InChIInChI=1S/C31H40N8O2/c1-6-18-41-25-16-17-26-27(19-25)38(7-2)30(32-26)39(24-14-12-23(13-15-24)31(3,4)5)20-21-8-10-22(11-9-21)28(40)33-29-34-36-37-35-29/h6,8-11,16-17,19,23-24H,1,7,12-15,18,20H2,2-5H3,(H2,33,34,35,36,37,40)
InChIKeyWNXFLRCVQYOJSO-UHFFFAOYSA-N
XLogP6.00
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 56.00
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-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11330384) is 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is C=CCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C3CCC(C(C)(C)C)CC3)n(CC)c2c1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is WNXFLRCVQYOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-6-18-41-25-16-17-26-27(19-25)38(7-2)30(32-26)39(24-14-12-23(13-15-24)31(3,4)5)20-21-8-10-22(11-9-21)28(40)33-29-34-36-37-35-29/h6,8-11,16-17,19,23-24H,1,7,12-15,18,20H2,2-5H3,(H2,33,34,35,36,37,40).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(1-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 556.72 g/mol, XLogP of 6.00, 10 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-ethyl-6-prop-2-enoxybenzimidazol-2-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11330384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).