N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide

C23H26ClN3O2 — CID 4001436

IUPACN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C23H26ClN3O2/c1-17(2)23(29)27-14-12-26(13-15-27)21-10-9-19(16-20(21)24)25-22(28)11-8-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,25,28)
InChIKeyKFIQGKYOIREYST-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.30
Rot. Bonds5

About N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 4001436) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
PubChem CID4001436
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C23H26ClN3O2/c1-17(2)23(29)27-14-12-26(13-15-27)21-10-9-19(16-20(21)24)25-22(28)11-8-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,25,28)
InChIKeyKFIQGKYOIREYST-UHFFFAOYSA-N
XLogP4.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3943444
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-diphenylpropanamide
CID 3558891
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 21167962
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 43914365
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 17354448
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4648229
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide (CID 4001436) is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3ccccc3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is KFIQGKYOIREYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-17(2)23(29)27-14-12-26(13-15-27)21-10-9-19(16-20(21)24)25-22(28)11-8-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,25,28).
What are the key properties of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide?
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 411.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4001436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).