1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one

C16H23N3O — CID 125487296

IUPAC1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2
InChIKeyHERWCZDWMAOUTF-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.00
Rot. Bonds2

About 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one

1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one (PubChem CID 125487296) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
PubChem CID125487296
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2
InChIKeyHERWCZDWMAOUTF-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-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 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The IUPAC name of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one (CID 125487296) is 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one is O=C1CCCCN1c1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
The InChIKey is HERWCZDWMAOUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16-4-1-2-12-19(16)15-7-5-14(6-8-15)18-11-3-9-17-10-13-18/h5-8,17H,1-4,9-13H2.
What are the key properties of 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one?
1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one has a molecular weight of 273.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-diazepan-1-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 125487296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).