2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide

C12H24N3O2+ — CID 8895762

IUPAC2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-7-13-12(17)14-11(16)10-15-8-5-3-4-6-9-15/h2-10H2,1H3,(H2,13,14,16,17)/p+1
InChIKeyIZUPKXDHGWISBS-UHFFFAOYSA-O
MW242.34 g/mol
LogP-0.32
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide

2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide (PubChem CID 8895762) has the molecular formula C12H24N3O2+ and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
PubChem CID8895762
Molecular FormulaC12H24N3O2+
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Name2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C12H23N3O2/c1-2-7-13-12(17)14-11(16)10-15-8-5-3-4-6-9-15/h2-10H2,1H3,(H2,13,14,16,17)/p+1
InChIKeyIZUPKXDHGWISBS-UHFFFAOYSA-O
XLogP-0.32
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide 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

2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
N-(propylcarbamoyl)butanamide
CID 12936931
2-[cyclohexyl(methyl)amino]-N-(propylcarbamoyl)acetamide
CID 40706145
2-bromo-N-(propylcarbamoyl)acetamide
CID 81223054
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8746800
2-[bis(2-hydroxyethyl)amino]-N-(propylcarbamoyl)acetamide
CID 60686309
2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8895898
N-propyl-2-(propylcarbamoylamino)acetamide
CID 115571904
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[2-aminoethyl(methyl)amino]-N-(propylcarbamoyl)acetamide
CID 62688633
N-cyclohexyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479160

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide (CID 8895762) is 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)C[NH+]1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The InChIKey is IZUPKXDHGWISBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3O2/c1-2-7-13-12(17)14-11(16)10-15-8-5-3-4-6-9-15/h2-10H2,1H3,(H2,13,14,16,17)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide has a molecular weight of 242.34 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 8895762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).