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

C16H24N2O — CID 110873770

IUPAC3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N2O/c1-14(2)13-16(19)18-10-6-9-17(11-12-18)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyQATWMSNYKQJQAW-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.77
Rot. Bonds3

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

3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 110873770) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID110873770
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N2O/c1-14(2)13-16(19)18-10-6-9-17(11-12-18)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyQATWMSNYKQJQAW-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(4-phenyl-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

1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
CID 7317251
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113158861
3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
CID 42674051

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one (CID 110873770) is 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one is CC(C)CC(=O)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is QATWMSNYKQJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14(2)13-16(19)18-10-6-9-17(11-12-18)15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3.
What are the key properties of 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one?
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 110873770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).