1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one

C26H22Cl2N2O — CID 122421177

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H22Cl2N2O/c27-23-13-11-20(19-24(23)28)12-14-25(31)29-15-17-30(18-16-29)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,13,19,26H,15-18H2
InChIKeyAIURKCUEMBCAJP-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.28
Rot. Bonds3

About 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one (PubChem CID 122421177) has the molecular formula C26H22Cl2N2O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
PubChem CID122421177
Molecular FormulaC26H22Cl2N2O
Molecular Weight449.38 g/mol
Exact Mass448.11
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H22Cl2N2O/c27-23-13-11-20(19-24(23)28)12-14-25(31)29-15-17-30(18-16-29)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,13,19,26H,15-18H2
InChIKeyAIURKCUEMBCAJP-UHFFFAOYSA-N
XLogP5.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 140811870
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
(2,6-dichlorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100045
(4-benzhydrylpiperazin-1-yl)-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methanone
CID 100580549

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one (CID 122421177) is 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one is O=C(C#Cc1ccc(Cl)c(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one?
The InChIKey is AIURKCUEMBCAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O/c27-23-13-11-20(19-24(23)28)12-14-25(31)29-15-17-30(18-16-29)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,13,19,26H,15-18H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one has a molecular weight of 449.38 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 122421177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).