N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide

C20H21ClN2O2 — CID 166421832

IUPACN-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)Nc1cc(C)c(Cl)cc1C
InChIInChI=1S/C20H21ClN2O2/c1-4-19(24)22-12-16-8-6-5-7-15(16)11-20(25)23-18-10-13(2)17(21)9-14(18)3/h4-10H,1,11-12H2,2-3H3,(H,22,24)(H,23,25)
InChIKeyPWQIFZRXXDWDLR-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.94
Rot. Bonds6

About N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide

N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide (PubChem CID 166421832) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
PubChem CID166421832
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)Nc1cc(C)c(Cl)cc1C
InChIInChI=1S/C20H21ClN2O2/c1-4-19(24)22-12-16-8-6-5-7-15(16)11-20(25)23-18-10-13(2)17(21)9-14(18)3/h4-10H,1,11-12H2,2-3H3,(H,22,24)(H,23,25)
InChIKeyPWQIFZRXXDWDLR-UHFFFAOYSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
CID 166421802
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
N-[[2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421835
N-[[2-[2-oxo-2-[(2-oxo-1H-quinolin-5-yl)amino]ethyl]phenyl]methyl]prop-2-enamide
CID 166421840
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
CID 146150404
N-(5-chloro-2-methylphenyl)-2-(2-methylphenyl)acetamide
CID 8624306
N-(4-amino-2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 103144485
2-methyl-N-[4-methyl-3-[[2-(prop-2-enoylamino)acetyl]amino]phenyl]propanamide
CID 166411586
N-[(5-benzoyl-4-hydroxy-2-methylphenyl)methyl]prop-2-enamide
CID 23404988
N'-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945452
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-(2-fluorophenyl)acetamide
CID 113001609

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide (CID 166421832) is N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CC(=O)Nc1cc(C)c(Cl)cc1C.
What is the InChIKey of N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is PWQIFZRXXDWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-4-19(24)22-12-16-8-6-5-7-15(16)11-20(25)23-18-10-13(2)17(21)9-14(18)3/h4-10H,1,11-12H2,2-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide?
N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 356.85 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).