1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one

C18H28N2O — CID 119414461

IUPAC1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
SMILESCC(C)(CCCc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C18H28N2O/c1-18(2,11-6-10-16-8-4-3-5-9-16)17(21)20-14-7-12-19-13-15-20/h3-5,8-9,19H,6-7,10-15H2,1-2H3
InChIKeyZKUKEEWRUNICPB-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.86
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one

1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one (PubChem CID 119414461) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
PubChem CID119414461
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
SMILESCC(C)(CCCc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C18H28N2O/c1-18(2,11-6-10-16-8-4-3-5-9-16)17(21)20-14-7-12-19-13-15-20/h3-5,8-9,19H,6-7,10-15H2,1-2H3
InChIKeyZKUKEEWRUNICPB-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-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

5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119415836
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
2,2-dimethyl-5-phenyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 126782225
2,2-dimethyl-5-phenyl-N-piperidin-3-ylpentanamide;hydrochloride
CID 119424602
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
2-methyl-N-(3-phenylpropyl)-2-piperazin-1-ylpropanamide
CID 80547453
N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
CID 119414492
1-(2,2-dimethyl-3-oxo-3-piperazin-1-ylpropyl)pyridin-2-one
CID 39147665

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one (CID 119414461) is 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one is CC(C)(CCCc1ccccc1)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one?
The InChIKey is ZKUKEEWRUNICPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2,11-6-10-16-8-4-3-5-9-16)17(21)20-14-7-12-19-13-15-20/h3-5,8-9,19H,6-7,10-15H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one?
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one has a molecular weight of 288.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one is sourced from PubChem (CID 119414461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).