3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

C12H25N3O — CID 20589815

IUPAC3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CCCCC(NC)C1=O
InChIInChI=1S/C12H25N3O/c1-4-8-14(3)10-15-9-6-5-7-11(13-2)12(15)16/h11,13H,4-10H2,1-3H3
InChIKeyKIHYWDIXZAMNDU-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.89
Rot. Bonds5

About 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (PubChem CID 20589815) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
PubChem CID20589815
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CCCCC(NC)C1=O
InChIInChI=1S/C12H25N3O/c1-4-8-14(3)10-15-9-6-5-7-11(13-2)12(15)16/h11,13H,4-10H2,1-3H3
InChIKeyKIHYWDIXZAMNDU-UHFFFAOYSA-N
XLogP0.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 11735999
3-(dimethylamino)hexahydro-2H-azepin-2-one
CID 112206
hexahydro-3-(methylamino)-2H-azepin-2-one
CID 6455199
1-((S)-2-aminobutanoyl)-N-butylazepane-2-carboxamide
CID 44421592
1-(2-Oxoazepan-3-yl)-3-propan-2-ylurea
CID 2805573
N-(2-oxoazepan-3-yl)acetamide
CID 14289832
(S)-3-amino-1-ethylazepan-2-one
CID 2756420
2,6-Diamino-1-azepan-1-yl-hexan-1-one
CID 44364212
(7S)-5-methyl-7-(2-methylpropyl)-1,3,5-triazepane-2,6-dione
CID 44417506
(3S)-3-(dimethylamino)azepan-2-one hydrochloride
CID 170911105
3,4,5,6-Tetrahydro-2H-azepin-7-ol--6-(dimethylamino)-3,4,5,6-tetrahydro-2H-azepin-7-ol (1/1)
CID 44144968
2-(azepan-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 8895663

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The IUPAC name of 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (CID 20589815) is 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is CCCN(C)CN1CCCCC(NC)C1=O.
What is the InChIKey of 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The InChIKey is KIHYWDIXZAMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-8-14(3)10-15-9-6-5-7-11(13-2)12(15)16/h11,13H,4-10H2,1-3H3.
What are the key properties of 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one has a molecular weight of 227.35 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is sourced from PubChem (CID 20589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).