1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one

C17H26N2O — CID 109033510

IUPAC1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
SMILESCc1cccc(C)c1NCCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O/c1-14-8-7-9-15(2)17(14)18-11-10-16(20)19-12-5-3-4-6-13-19/h7-9,18H,3-6,10-13H2,1-2H3
InChIKeyUMHWWSIJTALOQF-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.51
Rot. Bonds4

About 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one

1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one (PubChem CID 109033510) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
PubChem CID109033510
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
SMILESCc1cccc(C)c1NCCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O/c1-14-8-7-9-15(2)17(14)18-11-10-16(20)19-12-5-3-4-6-13-19/h7-9,18H,3-6,10-13H2,1-2H3
InChIKeyUMHWWSIJTALOQF-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-dimethylanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017526
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
3-(2,6-difluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013409
1-(4-acetylpiperazin-1-yl)-3-(2-methyl-6-propan-2-ylanilino)propan-1-one
CID 109018185
3-(2,5-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013832
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
2-(2-fluoro-6-methylanilino)-1-piperidin-1-ylethanone
CID 115909087
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
2-iodo-3-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 51118177

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one (CID 109033510) is 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one is Cc1cccc(C)c1NCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one?
The InChIKey is UMHWWSIJTALOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-8-7-9-15(2)17(14)18-11-10-16(20)19-12-5-3-4-6-13-19/h7-9,18H,3-6,10-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one?
1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.51, 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)-3-(2,6-dimethylanilino)propan-1-one is sourced from PubChem (CID 109033510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).