(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C22H23ClN2O3 — CID 55551303

IUPAC(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN2O3/c1-16-3-9-20(28-2)18(15-16)6-10-21(26)24-11-13-25(14-12-24)22(27)17-4-7-19(23)8-5-17/h3-10,15H,11-14H2,1-2H3/b10-6+
InChIKeyJTIMQVIGBUCNKS-UXBLZVDNSA-N
MW398.89 g/mol
LogP3.65
Rot. Bonds4

About (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one

(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 55551303) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID55551303
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1/C=C/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN2O3/c1-16-3-9-20(28-2)18(15-16)6-10-21(26)24-11-13-25(14-12-24)22(27)17-4-7-19(23)8-5-17/h3-10,15H,11-14H2,1-2H3/b10-6+
InChIKeyJTIMQVIGBUCNKS-UXBLZVDNSA-N
XLogP3.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110802853
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
4-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111424
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 8839833
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 7601941
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
2-[4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 31425149

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 55551303) is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1/C=C/C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is JTIMQVIGBUCNKS-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-16-3-9-20(28-2)18(15-16)6-10-21(26)24-11-13-25(14-12-24)22(27)17-4-7-19(23)8-5-17/h3-10,15H,11-14H2,1-2H3/b10-6+.
What are the key properties of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 398.89 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 55551303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).