3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride

C22H22Cl3N3O — CID 21404555

IUPAC3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(N3CCN(c4cccc(Cl)c4)CC3)cc2)ccc1CCl
InChIInChI=1S/C22H21Cl2N3O.ClH/c23-15-17-6-9-21(25-22(17)28)16-4-7-19(8-5-16)26-10-12-27(13-11-26)20-3-1-2-18(24)14-20;/h1-9,14H,10-13,15H2,(H,25,28);1H
InChIKeyUTFRRESYIOLREQ-UHFFFAOYSA-N
MW450.80 g/mol
LogP5.18
Rot. Bonds4

About 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride

3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride (PubChem CID 21404555) has the molecular formula C22H22Cl3N3O and a molecular weight of 450.80 g/mol. Its IUPAC name is 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
PubChem CID21404555
Molecular FormulaC22H22Cl3N3O
Molecular Weight450.80 g/mol
Exact Mass449.08
IUPAC Name3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(N3CCN(c4cccc(Cl)c4)CC3)cc2)ccc1CCl
InChIInChI=1S/C22H21Cl2N3O.ClH/c23-15-17-6-9-21(25-22(17)28)16-4-7-19(8-5-16)26-10-12-27(13-11-26)20-3-1-2-18(24)14-20;/h1-9,14H,10-13,15H2,(H,25,28);1H
InChIKeyUTFRRESYIOLREQ-UHFFFAOYSA-N
XLogP5.18
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride 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

3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
CID 21404587
3-(chloromethyl)-6-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1H-pyridin-2-one;hydrochloride
CID 21404577
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
1-[5-chloro-2-(chloromethyl)phenyl]-4-phenylpiperazine
CID 114846295
3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681864
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanol
CID 67827124
3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 82520164
1-(3-chlorophenyl)azonane
CID 145391535
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674
2-amino-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 83971734
3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
CID 21404529
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride (CID 21404555) is 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride is Cl.O=c1[nH]c(-c2ccc(N3CCN(c4cccc(Cl)c4)CC3)cc2)ccc1CCl.
What is the InChIKey of 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride?
The InChIKey is UTFRRESYIOLREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O.ClH/c23-15-17-6-9-21(25-22(17)28)16-4-7-19(8-5-16)26-10-12-27(13-11-26)20-3-1-2-18(24)14-20;/h1-9,14H,10-13,15H2,(H,25,28);1H.
What are the key properties of 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride?
3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride has a molecular weight of 450.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 21404555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).