(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide

C22H24ClN3O2 — CID 6155290

IUPAC(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-2-22(28)26-14-12-25(13-15-26)20-10-9-18(23)16-19(20)24-21(27)11-8-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,24,27)/b11-8+
InChIKeySRVWWDWCLXSYER-DHZHZOJOSA-N
MW397.91 g/mol
LogP4.05
Rot. Bonds5

About (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide

(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide (PubChem CID 6155290) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
PubChem CID6155290
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-2-22(28)26-14-12-25(13-15-26)20-10-9-18(23)16-19(20)24-21(27)11-8-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,24,27)/b11-8+
InChIKeySRVWWDWCLXSYER-DHZHZOJOSA-N
XLogP4.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.05
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-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55771053
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 71964937
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
(E)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315778
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 43913796
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17091553
(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913692
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide (CID 6155290) is (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide?
The InChIKey is SRVWWDWCLXSYER-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-2-22(28)26-14-12-25(13-15-26)20-10-9-18(23)16-19(20)24-21(27)11-8-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,24,27)/b11-8+.
What are the key properties of (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide?
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6155290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).