1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone

C11H20N2O — CID 28563510

IUPAC1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C11H20N2O/c1-2-7-12-10-11(14)13-8-5-3-4-6-9-13/h2,12H,1,3-10H2
InChIKeyPWFMVYAHYCIWRW-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds4

About 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone

1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 28563510) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone
PubChem CID28563510
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C11H20N2O/c1-2-7-12-10-11(14)13-8-5-3-4-6-9-13/h2,12H,1,3-10H2
InChIKeyPWFMVYAHYCIWRW-UHFFFAOYSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone (CID 28563510) is 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is PWFMVYAHYCIWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-7-12-10-11(14)13-8-5-3-4-6-9-13/h2,12H,1,3-10H2.
What are the key properties of 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone?
1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 196.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 28563510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).