3-(azepan-1-yl)-N-prop-2-enylpropanamide

C12H22N2O — CID 109011875

IUPAC3-(azepan-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCN1CCCCCC1
InChIInChI=1S/C12H22N2O/c1-2-8-13-12(15)7-11-14-9-5-3-4-6-10-14/h2H,1,3-11H2,(H,13,15)
InChIKeyYCCBXEVVGKDVKY-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds5

About 3-(azepan-1-yl)-N-prop-2-enylpropanamide

3-(azepan-1-yl)-N-prop-2-enylpropanamide (PubChem CID 109011875) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-prop-2-enylpropanamide
PubChem CID109011875
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-(azepan-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCN1CCCCCC1
InChIInChI=1S/C12H22N2O/c1-2-8-13-12(15)7-11-14-9-5-3-4-6-10-14/h2H,1,3-11H2,(H,13,15)
InChIKeyYCCBXEVVGKDVKY-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 3-(azepan-1-yl)-N-prop-2-enylpropanamide (CID 109011875) is 3-(azepan-1-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)CCN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-N-prop-2-enylpropanamide?
The InChIKey is YCCBXEVVGKDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-8-13-12(15)7-11-14-9-5-3-4-6-10-14/h2H,1,3-11H2,(H,13,15).
What are the key properties of 3-(azepan-1-yl)-N-prop-2-enylpropanamide?
3-(azepan-1-yl)-N-prop-2-enylpropanamide has a molecular weight of 210.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 109011875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).