N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide

C33H48N4O — CID 18734661

IUPACN-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide
SMILESCCCn1c(CN(CCC(C)C)C(=O)c2cccc(CN3CCC(C)CC(C)(C)C3)c2)nc2ccccc21
InChIInChI=1S/C33H48N4O/c1-7-17-37-30-14-9-8-13-29(30)34-31(37)23-36(19-15-25(2)3)32(38)28-12-10-11-27(20-28)22-35-18-16-26(4)21-33(5,6)24-35/h8-14,20,25-26H,7,15-19,21-24H2,1-6H3
InChIKeyCPVQIIWPAPVTRA-UHFFFAOYSA-N
MW516.77 g/mol
LogP7.39
Rot. Bonds10

About N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide

N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide (PubChem CID 18734661) has the molecular formula C33H48N4O and a molecular weight of 516.77 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide
PubChem CID18734661
Molecular FormulaC33H48N4O
Molecular Weight516.77 g/mol
Exact Mass516.38
IUPAC NameN-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide
SMILESCCCn1c(CN(CCC(C)C)C(=O)c2cccc(CN3CCC(C)CC(C)(C)C3)c2)nc2ccccc21
InChIInChI=1S/C33H48N4O/c1-7-17-37-30-14-9-8-13-29(30)34-31(37)23-36(19-15-25(2)3)32(38)28-12-10-11-27(20-28)22-35-18-16-26(4)21-33(5,6)24-35/h8-14,20,25-26H,7,15-19,21-24H2,1-6H3
InChIKeyCPVQIIWPAPVTRA-UHFFFAOYSA-N
XLogP7.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892
N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734629
N-[(1-butylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-(3-methylbutyl)benzamide
CID 18733407
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733597
3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 159808543
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
N-benzyl-3,4-difluoro-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734329
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
CID 18733047
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 18733917
3-chloro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 18732933
N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide;N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-(2-methylpropyl)benzamide;2,5-difluoro-N-(2-methylpropyl)-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide;3-fluoro-N-propyl-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide
CID 161344349
N-[(1-butylbenzimidazol-2-yl)methyl]-5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 18733389

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide (CID 18734661) is N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide is CCCn1c(CN(CCC(C)C)C(=O)c2cccc(CN3CCC(C)CC(C)(C)C3)c2)nc2ccccc21.
What is the InChIKey of N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide?
The InChIKey is CPVQIIWPAPVTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O/c1-7-17-37-30-14-9-8-13-29(30)34-31(37)23-36(19-15-25(2)3)32(38)28-12-10-11-27(20-28)22-35-18-16-26(4)21-33(5,6)24-35/h8-14,20,25-26H,7,15-19,21-24H2,1-6H3.
What are the key properties of N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide?
N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide has a molecular weight of 516.77 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide is sourced from PubChem (CID 18734661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).