1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride

C18H22Cl3N3O — CID 120802984

IUPAC1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1ccncc1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O.2ClH/c19-16-3-1-2-15(12-16)17-13-21-10-11-22(17)18(23)5-4-14-6-8-20-9-7-14;;/h1-3,6-9,12,17,21H,4-5,10-11,13H2;2*1H
InChIKeyWFNFGAOHDDHRMY-UHFFFAOYSA-N
MW402.75 g/mol
LogP3.68
Rot. Bonds4

About 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride

1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride (PubChem CID 120802984) has the molecular formula C18H22Cl3N3O and a molecular weight of 402.75 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
PubChem CID120802984
Molecular FormulaC18H22Cl3N3O
Molecular Weight402.75 g/mol
Exact Mass401.08
IUPAC Name1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1ccncc1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O.2ClH/c19-16-3-1-2-15(12-16)17-13-21-10-11-22(17)18(23)5-4-14-6-8-20-9-7-14;;/h1-3,6-9,12,17,21H,4-5,10-11,13H2;2*1H
InChIKeyWFNFGAOHDDHRMY-UHFFFAOYSA-N
XLogP3.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 120803115
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120802618
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 120802359
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
N-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 120802548
2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 120802401
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride (CID 120802984) is 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(CCc1ccncc1)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
The InChIKey is WFNFGAOHDDHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.2ClH/c19-16-3-1-2-15(12-16)17-13-21-10-11-22(17)18(23)5-4-14-6-8-20-9-7-14;;/h1-3,6-9,12,17,21H,4-5,10-11,13H2;2*1H.
What are the key properties of 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride?
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride has a molecular weight of 402.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120802984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).