N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide

C12H13ClN2O2 — CID 146150404

IUPACN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H13ClN2O2/c1-3-11(16)14-7-12(17)15-10-6-4-5-9(13)8(10)2/h3-6H,1,7H2,2H3,(H,14,16)(H,15,17)
InChIKeyBJYTXTMIDJLAKU-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.89
Rot. Bonds4

About N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide

N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 146150404) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID146150404
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H13ClN2O2/c1-3-11(16)14-7-12(17)15-10-6-4-5-9(13)8(10)2/h3-6H,1,7H2,2H3,(H,14,16)(H,15,17)
InChIKeyBJYTXTMIDJLAKU-UHFFFAOYSA-N
XLogP1.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.89
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

N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 27676992
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(2,6-dimethylanilino)acetamide
CID 30706805
N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide
CID 108814646
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N-(3-chloro-2-methylphenyl)-2-(2,3-dichloroanilino)acetamide
CID 33162844
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide (CID 146150404) is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is BJYTXTMIDJLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-11(16)14-7-12(17)15-10-6-4-5-9(13)8(10)2/h3-6H,1,7H2,2H3,(H,14,16)(H,15,17).
What are the key properties of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide?
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 252.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 146150404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).