1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one

C11H23N3O — CID 20589778

IUPAC1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CN(C)C)CCCC1C
InChIInChI=1S/C11H23N3O/c1-9-6-5-7-14(8-13(3)4)11(15)10(9)12-2/h9-10,12H,5-8H2,1-4H3
InChIKeyYIRBVJHTTSYNOP-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.35
Rot. Bonds3

About 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one

1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one (PubChem CID 20589778) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one
PubChem CID20589778
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CN(C)C)CCCC1C
InChIInChI=1S/C11H23N3O/c1-9-6-5-7-14(8-13(3)4)11(15)10(9)12-2/h9-10,12H,5-8H2,1-4H3
InChIKeyYIRBVJHTTSYNOP-UHFFFAOYSA-N
XLogP0.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-Methylcyclohexyl)amino]-2-azepanone
CID 2846276
1-(2-Oxoazepan-3-yl)-3-propan-2-ylurea
CID 2805573
(2S,3S)-2-amino-1-(azepan-1-yl)-3-methylpentan-1-one
CID 10798619
2-Amino-1-azepan-1-yl-3-methyl-pentan-1-one
CID 24704198
(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 26742743
(7S)-5-methyl-7-(2-methylpropyl)-1,3,5-triazepane-2,6-dione
CID 44417506
(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 26742840
N-(cyclohexylmethyl)-1-methyl-7-oxoazepane-2-carboxamide
CID 110196292
(2S)-2-(diethylcarbamoylamino)-N,4-dimethylpentanamide
CID 393226
1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94657247
(2S)-N-cyclohexyl-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 164643393
(3S,5S)-1-fluoro-5-methyl-3-(methylamino)azepan-2-one
CID 167170342

Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one (CID 20589778) is 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one is CNC1C(=O)N(CN(C)C)CCCC1C.
What is the InChIKey of 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one?
The InChIKey is YIRBVJHTTSYNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9-6-5-7-14(8-13(3)4)11(15)10(9)12-2/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one?
1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one has a molecular weight of 213.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).