1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride

C14H18Cl2N2O2 — CID 119402634

IUPAC1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2.ClH/c15-12-3-1-11(2-4-12)13(18)5-6-14(19)17-9-7-16-8-10-17;/h1-4,16H,5-10H2;1H
InChIKeyRENRNKBABOUAJD-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.16
Rot. Bonds4

About 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride

1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride (PubChem CID 119402634) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
PubChem CID119402634
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2.ClH/c15-12-3-1-11(2-4-12)13(18)5-6-14(19)17-9-7-16-8-10-17;/h1-4,16H,5-10H2;1H
InChIKeyRENRNKBABOUAJD-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
CID 162020921
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride (CID 119402634) is 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
The InChIKey is RENRNKBABOUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2.ClH/c15-12-3-1-11(2-4-12)13(18)5-6-14(19)17-9-7-16-8-10-17;/h1-4,16H,5-10H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride has a molecular weight of 317.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119402634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).