1-(azepan-1-yl)-3-(butylamino)propan-1-one

C13H26N2O — CID 109012440

IUPAC1-(azepan-1-yl)-3-(butylamino)propan-1-one
SMILESCCCCNCCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-2-3-9-14-10-8-13(16)15-11-6-4-5-7-12-15/h14H,2-12H2,1H3
InChIKeyKRCSOVNRHISTQW-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.17
Rot. Bonds6

About 1-(azepan-1-yl)-3-(butylamino)propan-1-one

1-(azepan-1-yl)-3-(butylamino)propan-1-one (PubChem CID 109012440) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(butylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(butylamino)propan-1-one
PubChem CID109012440
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(azepan-1-yl)-3-(butylamino)propan-1-one
SMILESCCCCNCCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-2-3-9-14-10-8-13(16)15-11-6-4-5-7-12-15/h14H,2-12H2,1H3
InChIKeyKRCSOVNRHISTQW-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(3-oxo-3-piperidin-1-ylpropyl)amino]acetamide
CID 115586639
N,N-dimethyl-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butanamide
CID 113411347
3-[(3-oxo-3-piperidin-1-ylpropyl)amino]propanamide
CID 112685112
3-(2-methylsulfonylethylamino)-1-piperidin-1-ylpropan-1-one
CID 112686467
3-(2-ethylsulfanylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115647680
3-(heptan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 112700170
3-(2-methylpentylamino)-1-piperidin-1-ylpropan-1-one
CID 112554126
3-(hept-6-enylamino)-1-piperidin-1-ylpropan-1-one
CID 107007094
3-[2-(dimethylamino)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013258
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
N-butyl-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685302
3-(2-methylpentylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43203515

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(butylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(butylamino)propan-1-one (CID 109012440) is 1-(azepan-1-yl)-3-(butylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(butylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(butylamino)propan-1-one is CCCCNCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(butylamino)propan-1-one?
The InChIKey is KRCSOVNRHISTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-3-9-14-10-8-13(16)15-11-6-4-5-7-12-15/h14H,2-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-(butylamino)propan-1-one?
1-(azepan-1-yl)-3-(butylamino)propan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(butylamino)propan-1-one is sourced from PubChem (CID 109012440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).