3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide

C13H17N3O2 — CID 47144064

IUPAC3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide
SMILESCNC(=O)Nc1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C13H17N3O2/c1-9(2)8-12(17)15-10-4-6-11(7-5-10)16-13(18)14-3/h4-8H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyXJGHZEVRVRMARM-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.34
Rot. Bonds3

About 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide

3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide (PubChem CID 47144064) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide
PubChem CID47144064
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide
SMILESCNC(=O)Nc1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C13H17N3O2/c1-9(2)8-12(17)15-10-4-6-11(7-5-10)16-13(18)14-3/h4-8H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyXJGHZEVRVRMARM-UHFFFAOYSA-N
XLogP2.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclopropylcarbamoylamino)phenyl]-3-methylbut-2-enamide
CID 47150343
(2E,4E)-N-[4-(methylcarbamoylamino)phenyl]hexa-2,4-dienamide
CID 47143172
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]but-2-enamide
CID 26715230
4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
1-(4-ethylphenyl)-3-methylurea
CID 54250791
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
N-(3,5-dibromophenyl)-3-methylbut-2-enamide
CID 164647677

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide (CID 47144064) is 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide is CNC(=O)Nc1ccc(NC(=O)C=C(C)C)cc1.
What is the InChIKey of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide?
The InChIKey is XJGHZEVRVRMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)8-12(17)15-10-4-6-11(7-5-10)16-13(18)14-3/h4-8H,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide?
3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide has a molecular weight of 247.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(methylcarbamoylamino)phenyl]but-2-enamide is sourced from PubChem (CID 47144064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).