2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

C21H22ClN3O3 — CID 134030137

IUPAC2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-3-1-2-4-19(18)24-11-13-25(14-12-24)21(27)10-7-16-5-8-17(9-6-16)28-15-20(23)26/h1-10H,11-15H2,(H2,23,26)/b10-7+
InChIKeyULWKKRRWNYLXSV-JXMROGBWSA-N
MW399.88 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 134030137) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID134030137
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H22ClN3O3/c22-18-3-1-2-4-19(18)24-11-13-25(14-12-24)21(27)10-7-16-5-8-17(9-6-16)28-15-20(23)26/h1-10H,11-15H2,(H2,23,26)/b10-7+
InChIKeyULWKKRRWNYLXSV-JXMROGBWSA-N
XLogP2.57
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6277878
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 46557565
4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510594
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (CID 134030137) is 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is ULWKKRRWNYLXSV-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-3-1-2-4-19(18)24-11-13-25(14-12-24)21(27)10-7-16-5-8-17(9-6-16)28-15-20(23)26/h1-10H,11-15H2,(H2,23,26)/b10-7+.
What are the key properties of 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 399.88 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 134030137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).