3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C12H24N2O — CID 17164421

IUPAC3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCN1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C12H24N2O/c1-12(2,3)10-11(15)14-7-5-6-13(4)8-9-14/h5-10H2,1-4H3
InChIKeyVTJDSCXHNGYGDB-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.59
Rot. Bonds1

About 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 17164421) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID17164421
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCN1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C12H24N2O/c1-12(2,3)10-11(15)14-7-5-6-13(4)8-9-14/h5-10H2,1-4H3
InChIKeyVTJDSCXHNGYGDB-UHFFFAOYSA-N
XLogP1.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 17164421) is 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CN1CCCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is VTJDSCXHNGYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-12(2,3)10-11(15)14-7-5-6-13(4)8-9-14/h5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 17164421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).