N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide

C21H22ClN3O2 — CID 71964937

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-16(26)24-12-14-25(15-13-24)20-5-3-2-4-19(20)23-21(27)11-8-17-6-9-18(22)10-7-17/h2-11H,12-15H2,1H3,(H,23,27)
InChIKeyQOALHHCDFLXIPX-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.66
Rot. Bonds4

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 71964937) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID71964937
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-16(26)24-12-14-25(15-13-24)20-5-3-2-4-19(20)23-21(27)11-8-17-6-9-18(22)10-7-17/h2-11H,12-15H2,1H3,(H,23,27)
InChIKeyQOALHHCDFLXIPX-UHFFFAOYSA-N
XLogP3.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17317473
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
(E)-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 18227019
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 16557729
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
4-[(E)-3-[2-(4-ethylpiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002758
3-(4-chlorophenyl)-N-(3-chloro-2-piperidin-1-ylphenyl)prop-2-enamide
CID 4028317
3-(3-methylphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 75618828

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 71964937) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide is CC(=O)N1CCN(c2ccccc2NC(=O)C=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is QOALHHCDFLXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-16(26)24-12-14-25(15-13-24)20-5-3-2-4-19(20)23-21(27)11-8-17-6-9-18(22)10-7-17/h2-11H,12-15H2,1H3,(H,23,27).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 71964937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).