2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C33H48N4O2 — CID 11398483

IUPAC2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C33H48N4O2/c1-25(2)16-22-36(23-17-26(3)4)33(38)28-12-15-30-31(24-28)37(21-9-20-35-18-7-6-8-19-35)32(34-30)27-10-13-29(39-5)14-11-27/h10-15,24-26H,6-9,16-23H2,1-5H3
InChIKeyGLEYHHWFJPVBEO-UHFFFAOYSA-N
MW532.77 g/mol
LogP7.12
Rot. Bonds13

About 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 11398483) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID11398483
Molecular FormulaC33H48N4O2
Molecular Weight532.77 g/mol
Exact Mass532.38
IUPAC Name2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C33H48N4O2/c1-25(2)16-22-36(23-17-26(3)4)33(38)28-12-15-30-31(24-28)37(21-9-20-35-18-7-6-8-19-35)32(34-30)27-10-13-29(39-5)14-11-27/h10-15,24-26H,6-9,16-23H2,1-5H3
InChIKeyGLEYHHWFJPVBEO-UHFFFAOYSA-N
XLogP7.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 11398483) is 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is COc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is GLEYHHWFJPVBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O2/c1-25(2)16-22-36(23-17-26(3)4)33(38)28-12-15-30-31(24-28)37(21-9-20-35-18-7-6-8-19-35)32(34-30)27-10-13-29(39-5)14-11-27/h10-15,24-26H,6-9,16-23H2,1-5H3.
What are the key properties of 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 532.77 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11398483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).