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

C22H21ClN4O — CID 108763829

IUPAC(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc2ccccc2nc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C22H21ClN4O/c1-16-22(25-20-9-5-4-8-19(20)24-16)27-14-12-26(13-15-27)21(28)11-10-17-6-2-3-7-18(17)23/h2-11H,12-15H2,1H3/b11-10+
InChIKeyCGUUWBPLYJMPBZ-ZHACJKMWSA-N
MW392.89 g/mol
LogP3.95
Rot. Bonds3

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

(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108763829) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108763829
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc2ccccc2nc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C22H21ClN4O/c1-16-22(25-20-9-5-4-8-19(20)24-16)27-14-12-26(13-15-27)21(28)11-10-17-6-2-3-7-18(17)23/h2-11H,12-15H2,1H3/b11-10+
InChIKeyCGUUWBPLYJMPBZ-ZHACJKMWSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.95
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)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 7539247
(3-chlorophenyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 30510743
methyl 4-(3-methylquinoxalin-2-yl)piperazine-1-carboxylate
CID 108741258
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
(E)-3-(2-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121113864
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
N,N-diethyl-4-(3-methylquinoxalin-2-yl)piperazine-1-carboxamide
CID 108741263

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 108763829) is (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one is Cc1nc2ccccc2nc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CGUUWBPLYJMPBZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-16-22(25-20-9-5-4-8-19(20)24-16)27-14-12-26(13-15-27)21(28)11-10-17-6-2-3-7-18(17)23/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 392.89 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108763829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).