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

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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).