N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide

C12H14ClNO — CID 19177488

IUPACN-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-10-5-4-9(3)11(13)7-10/h4-7H,1-3H3,(H,14,15)
InChIKeyCOUNCDSDDSEABS-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.55
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide

N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide (PubChem CID 19177488) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
PubChem CID19177488
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-10-5-4-9(3)11(13)7-10/h4-7H,1-3H3,(H,14,15)
InChIKeyCOUNCDSDDSEABS-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
5-acetamido-2-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 885622
(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 39433531
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809139
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-(2-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 30734863
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide (CID 19177488) is N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide?
The InChIKey is COUNCDSDDSEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-10-5-4-9(3)11(13)7-10/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide?
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide has a molecular weight of 223.70 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 19177488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).