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

C21H23ClN2O2 — CID 8839845

IUPAC(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C21H23ClN2O2/c1-16-6-8-18(22)15-20(16)23-10-12-24(13-11-23)21(25)9-7-17-4-3-5-19(14-17)26-2/h3-9,14-15H,10-13H2,1-2H3/b9-7+
InChIKeyTUKBTFXULGKLHV-VQHVLOKHSA-N
MW370.88 g/mol
LogP4.02
Rot. Bonds4

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

(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 8839845) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID8839845
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C21H23ClN2O2/c1-16-6-8-18(22)15-20(16)23-10-12-24(13-11-23)21(25)9-7-17-4-3-5-19(14-17)26-2/h3-9,14-15H,10-13H2,1-2H3/b9-7+
InChIKeyTUKBTFXULGKLHV-VQHVLOKHSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one
CID 137423320
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 8839833
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 8839845) is (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/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-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is TUKBTFXULGKLHV-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-16-6-8-18(22)15-20(16)23-10-12-24(13-11-23)21(25)9-7-17-4-3-5-19(14-17)26-2/h3-9,14-15H,10-13H2,1-2H3/b9-7+.
What are the key properties of (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 370.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8839845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).