5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

C14H29N3O — CID 20590007

IUPAC5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CCC(C)(C)CC(NC)C1=O
InChIInChI=1S/C14H29N3O/c1-6-8-16(5)11-17-9-7-14(2,3)10-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3
InChIKeyLVDJPXOQURPNKW-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.52
Rot. Bonds5

About 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (PubChem CID 20590007) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
PubChem CID20590007
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CCC(C)(C)CC(NC)C1=O
InChIInChI=1S/C14H29N3O/c1-6-8-16(5)11-17-9-7-14(2,3)10-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3
InChIKeyLVDJPXOQURPNKW-UHFFFAOYSA-N
XLogP1.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 11218678
2,2,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]hexanamide
CID 11254190
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
1-(2-Oxoazepan-3-yl)-3-propan-2-ylurea
CID 2805573
(7S)-5-methyl-7-(2-methylpropyl)-1,3,5-triazepane-2,6-dione
CID 44417506
1-(2-Oxoazepan-3-yl)-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 75498616
1-[(3R)-2-oxoazepan-3-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97802279
1-[(3R)-2-oxoazepan-3-yl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97802280
1-[(3S)-2-oxoazepan-3-yl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97802281
1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 97802282
3-Amino-6,6-dimethylazepan-2-one
CID 18680346
1-[(Dimethylamino)methyl]-3-(methylamino)azepan-2-one
CID 20589777

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (CID 20590007) is 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is CCCN(C)CN1CCC(C)(C)CC(NC)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The InChIKey is LVDJPXOQURPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-6-8-16(5)11-17-9-7-14(2,3)10-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one has a molecular weight of 255.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is sourced from PubChem (CID 20590007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).