13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one

C23H34N2O — CID 11552128

IUPAC13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one
SMILESCC(=O)CCCCCCCCC#CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H34N2O/c1-22(26)14-10-7-5-3-2-4-6-8-13-17-24-18-20-25(21-19-24)23-15-11-9-12-16-23/h9,11-12,15-16H,2-7,10,14,17-21H2,1H3
InChIKeyOEYJKIDFWKTEQX-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.52
Rot. Bonds10

About 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one

13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one (PubChem CID 11552128) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one.

Molecular Properties

Compound Name13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one
PubChem CID11552128
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one
SMILESCC(=O)CCCCCCCCC#CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H34N2O/c1-22(26)14-10-7-5-3-2-4-6-8-13-17-24-18-20-25(21-19-24)23-15-11-9-12-16-23/h9,11-12,15-16H,2-7,10,14,17-21H2,1H3
InChIKeyOEYJKIDFWKTEQX-UHFFFAOYSA-N
XLogP4.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 13-(4-phenylpiperazin-1-yl)tridec-11-yn-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

Related Compounds

1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione
CID 11654574
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
(4-hex-2-ynylpiperazin-1-yl)-phenylmethanone
CID 4270706
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147

Frequently Asked Questions

What is the IUPAC name of 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one?
The IUPAC name of 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one (CID 11552128) is 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one.
What is the SMILES notation for 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one?
The canonical SMILES for 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one is CC(=O)CCCCCCCCC#CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one?
The InChIKey is OEYJKIDFWKTEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-22(26)14-10-7-5-3-2-4-6-8-13-17-24-18-20-25(21-19-24)23-15-11-9-12-16-23/h9,11-12,15-16H,2-7,10,14,17-21H2,1H3.
What are the key properties of 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one?
13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one has a molecular weight of 354.54 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-phenylpiperazin-1-yl)tridec-11-yn-2-one is sourced from PubChem (CID 11552128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).