(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C22H25ClN2O2 — CID 55564385

IUPAC(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClN2O2/c1-17(20-8-3-4-9-21(20)23)24-12-14-25(15-13-24)22(26)11-10-18-6-5-7-19(16-18)27-2/h3-11,16-17H,12-15H2,1-2H3/b11-10+
InChIKeyGBJVCMYAIFFMAY-ZHACJKMWSA-N
MW384.91 g/mol
LogP4.27
Rot. Bonds5

About (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 55564385) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID55564385
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClN2O2/c1-17(20-8-3-4-9-21(20)23)24-12-14-25(15-13-24)22(26)11-10-18-6-5-7-19(16-18)27-2/h3-11,16-17H,12-15H2,1-2H3/b11-10+
InChIKeyGBJVCMYAIFFMAY-ZHACJKMWSA-N
XLogP4.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.27
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

5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 87024440
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
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
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55564029
(E)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 9371769
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 55564385) is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)c1.
What is the InChIKey of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GBJVCMYAIFFMAY-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-17(20-8-3-4-9-21(20)23)24-12-14-25(15-13-24)22(26)11-10-18-6-5-7-19(16-18)27-2/h3-11,16-17H,12-15H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 384.91 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55564385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).