2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide

C13H23N5O — CID 91790947

IUPAC2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(CN1CCCCCC1)NCCCn1ccnn1
InChIInChI=1S/C13H23N5O/c19-13(12-17-8-3-1-2-4-9-17)14-6-5-10-18-11-7-15-16-18/h7,11H,1-6,8-10,12H2,(H,14,19)
InChIKeyXERCEIFQCCQVNB-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.66
Rot. Bonds6

About 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide

2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide (PubChem CID 91790947) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide
PubChem CID91790947
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(CN1CCCCCC1)NCCCn1ccnn1
InChIInChI=1S/C13H23N5O/c19-13(12-17-8-3-1-2-4-9-17)14-6-5-10-18-11-7-15-16-18/h7,11H,1-6,8-10,12H2,(H,14,19)
InChIKeyXERCEIFQCCQVNB-UHFFFAOYSA-N
XLogP0.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide (CID 91790947) is 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide is O=C(CN1CCCCCC1)NCCCn1ccnn1.
What is the InChIKey of 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The InChIKey is XERCEIFQCCQVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c19-13(12-17-8-3-1-2-4-9-17)14-6-5-10-18-11-7-15-16-18/h7,11H,1-6,8-10,12H2,(H,14,19).
What are the key properties of 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide has a molecular weight of 265.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[3-(triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 91790947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).