6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

C14H29N3O — CID 20590100

IUPAC6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CC(C)(C)CCC(NC)C1=O
InChIInChI=1S/C14H29N3O/c1-6-9-16(5)11-17-10-14(2,3)8-7-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3
InChIKeyTYGHBLWLNNFWQX-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.52
Rot. Bonds5

About 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one

6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (PubChem CID 20590100) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
PubChem CID20590100
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
SMILESCCCN(C)CN1CC(C)(C)CCC(NC)C1=O
InChIInChI=1S/C14H29N3O/c1-6-9-16(5)11-17-10-14(2,3)8-7-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3
InChIKeyTYGHBLWLNNFWQX-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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The IUPAC name of 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one (CID 20590100) is 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one.
What is the SMILES notation for 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The canonical SMILES for 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is CCCN(C)CN1CC(C)(C)CCC(NC)C1=O.
What is the InChIKey of 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
The InChIKey is TYGHBLWLNNFWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-6-9-16(5)11-17-10-14(2,3)8-7-12(15-4)13(17)18/h12,15H,6-11H2,1-5H3.
What are the key properties of 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one?
6,6-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 6,6-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one is sourced from PubChem (CID 20590100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).