(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C22H25ClN2O3 — CID 8839833

IUPAC(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-16-4-6-18(23)15-20(16)24-10-12-25(13-11-24)22(26)9-5-17-14-19(27-2)7-8-21(17)28-3/h4-9,14-15H,10-13H2,1-3H3/b9-5+
InChIKeyYUQGVSSKVQEHOD-WEVVVXLNSA-N
MW400.91 g/mol
LogP4.03
Rot. Bonds5

About (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 8839833) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID8839833
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-16-4-6-18(23)15-20(16)24-10-12-25(13-11-24)22(26)9-5-17-14-19(27-2)7-8-21(17)28-3/h4-9,14-15H,10-13H2,1-3H3/b9-5+
InChIKeyYUQGVSSKVQEHOD-WEVVVXLNSA-N
XLogP4.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 55551303
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 8839833) is (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1.
What is the InChIKey of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YUQGVSSKVQEHOD-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-16-4-6-18(23)15-20(16)24-10-12-25(13-11-24)22(26)9-5-17-14-19(27-2)7-8-21(17)28-3/h4-9,14-15H,10-13H2,1-3H3/b9-5+.
What are the key properties of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 400.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8839833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).