3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide

C17H27N2O+ — CID 3419888

IUPAC3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CC[NH+]2CCCCCC2)c1
InChIInChI=1S/C17H26N2O/c1-14-11-15(2)13-16(12-14)18-17(20)7-10-19-8-5-3-4-6-9-19/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1
InChIKeyAIKUXXXVSWMZHI-UHFFFAOYSA-O
MW275.42 g/mol
LogP2.09
Rot. Bonds4

About 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide

3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide (PubChem CID 3419888) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
PubChem CID3419888
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CC[NH+]2CCCCCC2)c1
InChIInChI=1S/C17H26N2O/c1-14-11-15(2)13-16(12-14)18-17(20)7-10-19-8-5-3-4-6-9-19/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1
InChIKeyAIKUXXXVSWMZHI-UHFFFAOYSA-O
XLogP2.09
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-(3,5-dimethylanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 3419950
N-(2,5-dimethylphenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742184
N-(4-methylphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 4678806
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742166
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509
N-(3-chlorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4745825
N-(4-methylphenyl)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7334604
N-(3,4-dimethylphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 3421987
3-piperidin-1-ium-1-yl-N-[(3-piperidin-1-ium-1-ylpropanoylamino)methyl]propanamide
CID 7226771
1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614651
N-(3,4-dimethylphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 4742128
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide?
The IUPAC name of 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide (CID 3419888) is 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(NC(=O)CC[NH+]2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide?
The InChIKey is AIKUXXXVSWMZHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O/c1-14-11-15(2)13-16(12-14)18-17(20)7-10-19-8-5-3-4-6-9-19/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1.
What are the key properties of 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide?
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide has a molecular weight of 275.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 3419888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).