1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one

C14H30N4O — CID 20798946

IUPAC1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)CCN(CN(C)CCN(C)C)C1=O
InChIInChI=1S/C14H30N4O/c1-12-6-7-18(14(19)13(10-12)15-2)11-17(5)9-8-16(3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyMFFOYKNPMPRKKP-UHFFFAOYSA-N
MW270.42 g/mol
LogP0.28
Rot. Bonds6

About 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one

1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one (PubChem CID 20798946) has the molecular formula C14H30N4O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one
PubChem CID20798946
Molecular FormulaC14H30N4O
Molecular Weight270.42 g/mol
Exact Mass270.24
IUPAC Name1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)CCN(CN(C)CCN(C)C)C1=O
InChIInChI=1S/C14H30N4O/c1-12-6-7-18(14(19)13(10-12)15-2)11-17(5)9-8-16(3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyMFFOYKNPMPRKKP-UHFFFAOYSA-N
XLogP0.28
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(3,3-Dimethyl-ureido)-4-methyl-pentanoic acid (3-ethylcarbamoyl-propyl)-amide
CID 44330887
1-(2-Oxoazepan-3-yl)-3-propan-2-ylurea
CID 2805573
(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
(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
2-methyl-N-(2-oxo-1-pentylazepan-3-yl)pentanamide
CID 56643348
(5S)-2,2,3-trimethyl-5-(2-methylpropyl)imidazolidin-4-one
CID 15019468
2-(diethylcarbamoylamino)-N,4-dimethyl-pentanamide
CID 496582
2-methyl-N-(1-methyl-2-oxoazepan-3-yl)pentanamide
CID 53385001

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one (CID 20798946) is 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one is CNC1CC(C)CCN(CN(C)CCN(C)C)C1=O.
What is the InChIKey of 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one?
The InChIKey is MFFOYKNPMPRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-12-6-7-18(14(19)13(10-12)15-2)11-17(5)9-8-16(3)4/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one?
1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one has a molecular weight of 270.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20798946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).