4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide

C17H26N3O2+ — CID 8895842

IUPAC4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H25N3O2/c1-19(2)17(22)14-7-9-15(10-8-14)18-16(21)13-20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,18,21)/p+1
InChIKeyFVEKOSHEUOZURG-UHFFFAOYSA-O
MW304.41 g/mol
LogP0.79
Rot. Bonds4

About 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide

4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 8895842) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
PubChem CID8895842
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H25N3O2/c1-19(2)17(22)14-7-9-15(10-8-14)18-16(21)13-20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,18,21)/p+1
InChIKeyFVEKOSHEUOZURG-UHFFFAOYSA-O
XLogP0.79
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8932592
4-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8583822
N,N-dimethyl-4-(3-methylbutanoylamino)benzamide
CID 38105549
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901828
2-(azepan-1-ium-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9298190
4-(4-hydroxypentanoylamino)-N,N-dimethylbenzamide
CID 79191364
N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide (CID 8895842) is 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1.
What is the InChIKey of 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is FVEKOSHEUOZURG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-19(2)17(22)14-7-9-15(10-8-14)18-16(21)13-20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,18,21)/p+1.
What are the key properties of 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 304.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 8895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).