(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C20H20Cl2N2O — CID 25052705

IUPAC(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O/c21-18-8-6-17(14-19(18)22)15-23-10-12-24(13-11-23)20(25)9-7-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b9-7+
InChIKeyKGTKYZBIWKJQOM-VQHVLOKHSA-N
MW375.30 g/mol
LogP4.35
Rot. Bonds4

About (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 25052705) has the molecular formula C20H20Cl2N2O and a molecular weight of 375.30 g/mol. Its IUPAC name is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID25052705
Molecular FormulaC20H20Cl2N2O
Molecular Weight375.30 g/mol
Exact Mass374.10
IUPAC Name(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O/c21-18-8-6-17(14-19(18)22)15-23-10-12-24(13-11-23)20(25)9-7-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b9-7+
InChIKeyKGTKYZBIWKJQOM-VQHVLOKHSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 25052705) is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KGTKYZBIWKJQOM-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20Cl2N2O/c21-18-8-6-17(14-19(18)22)15-23-10-12-24(13-11-23)20(25)9-7-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b9-7+.
What are the key properties of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 375.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 25052705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).