3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one

C14H28N2O — CID 82243739

IUPAC3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H28N2O/c1-11(2)8-13-10-16(7-5-6-15-13)14(17)9-12(3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyOVHOWVQFDKBASB-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 82243739) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID82243739
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCNC(CC(C)C)C1
InChIInChI=1S/C14H28N2O/c1-11(2)8-13-10-16(7-5-6-15-13)14(17)9-12(3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyOVHOWVQFDKBASB-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-[3-(2-methylpropyl)-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

Related Compounds

prop-2-enyl 3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 82243701
2-methoxy-1-[3-(2-methylpropyl)piperazin-1-yl]ethanone
CID 82241766
3-(2-methylpropyl)piperazine-1-carboxamide
CID 90242604
N,N-dimethyl-3-(2-methylpropyl)piperazine-1-carboxamide
CID 82241726
4-(3-methylbutanoyl)piperazine-2-carboxamide
CID 142644148
1-(3-methylpentan-2-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943811
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719
acetic acid;2-(2-methylpropyl)pyrrolidine
CID 178163364
3-methyl-1-[3-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 82023385
1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one (CID 82243739) is 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCCNC(CC(C)C)C1.
What is the InChIKey of 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is OVHOWVQFDKBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-11(2)8-13-10-16(7-5-6-15-13)14(17)9-12(3)4/h11-13,15H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 240.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 82243739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).