2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

C16H22Cl3N3O — CID 120995158

IUPAC2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21Cl2N3O.ClH/c17-14-2-1-12(9-15(14)18)10-16(22)21-6-3-13(11-21)20-7-4-19-5-8-20;/h1-2,9,13,19H,3-8,10-11H2;1H
InChIKeyWANKXKGMKPFZSH-UHFFFAOYSA-N
MW378.73 g/mol
LogP2.46
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (PubChem CID 120995158) has the molecular formula C16H22Cl3N3O and a molecular weight of 378.73 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
PubChem CID120995158
Molecular FormulaC16H22Cl3N3O
Molecular Weight378.73 g/mol
Exact Mass377.08
IUPAC Name2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21Cl2N3O.ClH/c17-14-2-1-12(9-15(14)18)10-16(22)21-6-3-13(11-21)20-7-4-19-5-8-20;/h1-2,9,13,19H,3-8,10-11H2;1H
InChIKeyWANKXKGMKPFZSH-UHFFFAOYSA-N
XLogP2.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
(2R)-3-(3,4-dichlorophenyl)-2-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]oxy-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
CID 142781479
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995020
2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120996180
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (CID 120995158) is 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The InChIKey is WANKXKGMKPFZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O.ClH/c17-14-2-1-12(9-15(14)18)10-16(22)21-6-3-13(11-21)20-7-4-19-5-8-20;/h1-2,9,13,19H,3-8,10-11H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride has a molecular weight of 378.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120995158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).