1-(azepan-1-yl)-2-(butylamino)propan-1-one

C13H26N2O — CID 43086925

IUPAC1-(azepan-1-yl)-2-(butylamino)propan-1-one
SMILESCCCCNC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-3-4-9-14-12(2)13(16)15-10-7-5-6-8-11-15/h12,14H,3-11H2,1-2H3
InChIKeyPEXVFBXUHAJTAT-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.17
Rot. Bonds5

About 1-(azepan-1-yl)-2-(butylamino)propan-1-one

1-(azepan-1-yl)-2-(butylamino)propan-1-one (PubChem CID 43086925) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(butylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(butylamino)propan-1-one
PubChem CID43086925
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(azepan-1-yl)-2-(butylamino)propan-1-one
SMILESCCCCNC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-3-4-9-14-12(2)13(16)15-10-7-5-6-8-11-15/h12,14H,3-11H2,1-2H3
InChIKeyPEXVFBXUHAJTAT-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

2-(5-hydroxypentylamino)-1-piperidin-1-ylpropan-1-one
CID 113408435
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497
5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]pentanoic acid
CID 103262840
1-piperidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 115518643
1-butyl-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 113229167
N-[2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]acetamide
CID 43397981
1-pyrrolidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 113323218
(2S)-2-(pentan-2-ylamino)-1-piperidin-1-ylpropan-1-one
CID 103902059
(2R)-2-(2-methoxyethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7437225
N-[2-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]ethyl]acetamide
CID 43397982
N-[2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]methanesulfonamide
CID 43545989
2-[3-(2-methylpiperidin-1-yl)propylamino]-1-piperidin-1-ylpropan-1-one
CID 43085200

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(butylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(butylamino)propan-1-one (CID 43086925) is 1-(azepan-1-yl)-2-(butylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(butylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(butylamino)propan-1-one is CCCCNC(C)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(butylamino)propan-1-one?
The InChIKey is PEXVFBXUHAJTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-4-9-14-12(2)13(16)15-10-7-5-6-8-11-15/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(butylamino)propan-1-one?
1-(azepan-1-yl)-2-(butylamino)propan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.17, 5 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-(butylamino)propan-1-one is sourced from PubChem (CID 43086925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).