N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

C21H22ClN3O2 — CID 166411849

IUPACN-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)25-13-11-24(12-14-25)19-6-4-5-18(22)15(19)2/h3-10H,1,11-14H2,2H3,(H,23,26)
InChIKeyDGWWPLGGSGUROP-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.74
Rot. Bonds4

About N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166411849) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166411849
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)25-13-11-24(12-14-25)19-6-4-5-18(22)15(19)2/h3-10H,1,11-14H2,2H3,(H,23,26)
InChIKeyDGWWPLGGSGUROP-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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

[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
2-chloro-N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 19099435
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289
N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
CID 166403637
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166411849) is N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is DGWWPLGGSGUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)25-13-11-24(12-14-25)19-6-4-5-18(22)15(19)2/h3-10H,1,11-14H2,2H3,(H,23,26).
What are the key properties of N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166411849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).