1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione

C29H30Cl2N4O2 — CID 3394778

IUPAC1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
SMILESO=C(C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30Cl2N4O2/c30-23-8-4-10-25(20-23)32-12-16-34(17-13-32)28(36)27(22-6-2-1-3-7-22)29(37)35-18-14-33(15-19-35)26-11-5-9-24(31)21-26/h1-11,20-21,27H,12-19H2
InChIKeyAKOJSMOSNJHZIQ-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.77
Rot. Bonds5

About 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione

1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione (PubChem CID 3394778) has the molecular formula C29H30Cl2N4O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
PubChem CID3394778
Molecular FormulaC29H30Cl2N4O2
Molecular Weight537.49 g/mol
Exact Mass536.17
IUPAC Name1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
SMILESO=C(C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30Cl2N4O2/c30-23-8-4-10-25(20-23)32-12-16-34(17-13-32)28(36)27(22-6-2-1-3-7-22)29(37)35-18-14-33(15-19-35)26-11-5-9-24(31)21-26/h1-11,20-21,27H,12-19H2
InChIKeyAKOJSMOSNJHZIQ-UHFFFAOYSA-N
XLogP4.77
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
[4-(3-chlorophenyl)piperazin-1-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11360631
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
CID 926155
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione?
The IUPAC name of 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione (CID 3394778) is 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione.
What is the SMILES notation for 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione?
The canonical SMILES for 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione is O=C(C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione?
The InChIKey is AKOJSMOSNJHZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O2/c30-23-8-4-10-25(20-23)32-12-16-34(17-13-32)28(36)27(22-6-2-1-3-7-22)29(37)35-18-14-33(15-19-35)26-11-5-9-24(31)21-26/h1-11,20-21,27H,12-19H2.
What are the key properties of 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione?
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione has a molecular weight of 537.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione is sourced from PubChem (CID 3394778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).