1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine

C38H52Cl2N4O5 — CID 162020921

IUPAC1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
SMILESC1CCC(N2CCNCC2)C1.O=C(CCC(=O)N1CCN(C2CCCC2)CC1)c1ccc(Cl)cc1.O=C(O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2.C10H9ClO3.C9H18N2/c20-16-7-5-15(6-8-16)18(23)9-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-17;11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;1-2-4-9(3-1)11-7-5-10-6-8-11/h5-8,17H,1-4,9-14H2;1-4H,5-6H2,(H,13,14);9-10H,1-8H2
InChIKeyYUSSJPPUCYCEBN-UHFFFAOYSA-N
MW715.76 g/mol
LogP6.61
Rot. Bonds10

About 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine

1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine (PubChem CID 162020921) has the molecular formula C38H52Cl2N4O5 and a molecular weight of 715.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
PubChem CID162020921
Molecular FormulaC38H52Cl2N4O5
Molecular Weight715.76 g/mol
Exact Mass714.33
IUPAC Name1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
SMILESC1CCC(N2CCNCC2)C1.O=C(CCC(=O)N1CCN(C2CCCC2)CC1)c1ccc(Cl)cc1.O=C(O)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2.C10H9ClO3.C9H18N2/c20-16-7-5-15(6-8-16)18(23)9-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-17;11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;1-2-4-9(3-1)11-7-5-10-6-8-11/h5-8,17H,1-4,9-14H2;1-4H,5-6H2,(H,13,14);9-10H,1-8H2
InChIKeyYUSSJPPUCYCEBN-UHFFFAOYSA-N
XLogP6.61
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.76
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 4742011
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine (CID 162020921) is 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine is C1CCC(N2CCNCC2)C1.O=C(CCC(=O)N1CCN(C2CCCC2)CC1)c1ccc(Cl)cc1.O=C(O)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine?
The InChIKey is YUSSJPPUCYCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2.C10H9ClO3.C9H18N2/c20-16-7-5-15(6-8-16)18(23)9-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-17;11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;1-2-4-9(3-1)11-7-5-10-6-8-11/h5-8,17H,1-4,9-14H2;1-4H,5-6H2,(H,13,14);9-10H,1-8H2.
What are the key properties of 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine?
1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine has a molecular weight of 715.76 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine is sourced from PubChem (CID 162020921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).