3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one

C13H17ClN2O — CID 110480873

IUPAC3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C13H17ClN2O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyBWVLQJBHXXEJTE-UHFFFAOYSA-N
MW252.74 g/mol
LogP1.79
Rot. Bonds3

About 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one

3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one (PubChem CID 110480873) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
PubChem CID110480873
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCCl)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C13H17ClN2O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKeyBWVLQJBHXXEJTE-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110481652
3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile
CID 110477949
2-(methylamino)-1-(3-phenylpiperazin-1-yl)ethanone
CID 110479152
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
1-[4-oxo-4-(3-phenylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 74251567
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 82242997
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
2-amino-3-hydroxy-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110480763
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
CID 110478117
1-chloro-3-phenylpiperazine
CID 18428014
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
5,5-dimethyl-3-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione;hydrochloride
CID 154899739

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one (CID 110480873) is 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one is O=C(CCCl)N1CCNC(c2ccccc2)C1.
What is the InChIKey of 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is BWVLQJBHXXEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6-10H2.
What are the key properties of 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one?
3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 252.74 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110480873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).