N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide

C16H18N4O4 — CID 54379503

IUPACN-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
SMILESCC(=CC(N)=O)C(=O)Nc1ccc(NC(=O)C(C)=CC(N)=O)cc1
InChIInChI=1S/C16H18N4O4/c1-9(7-13(17)21)15(23)19-11-3-5-12(6-4-11)20-16(24)10(2)8-14(18)22/h3-8H,1-2H3,(H2,17,21)(H2,18,22)(H,19,23)(H,20,24)
InChIKeyUYYBQOBIEYCWJQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.43
Rot. Bonds6

About N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide

N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide (PubChem CID 54379503) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide.

Molecular Properties

Compound NameN-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
PubChem CID54379503
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
SMILESCC(=CC(N)=O)C(=O)Nc1ccc(NC(=O)C(C)=CC(N)=O)cc1
InChIInChI=1S/C16H18N4O4/c1-9(7-13(17)21)15(23)19-11-3-5-12(6-4-11)20-16(24)10(2)8-14(18)22/h3-8H,1-2H3,(H2,17,21)(H2,18,22)(H,19,23)(H,20,24)
InChIKeyUYYBQOBIEYCWJQ-UHFFFAOYSA-N
XLogP0.43
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
CID 19133057
(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
2-methyl-N-(4-methylphenyl)-3-sulfanylprop-2-enamide
CID 88971335
(2E,4Z)-4-amino-5-methoxy-2-methyl-N-phenylhepta-2,4,6-trienamide
CID 142926888
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
CID 6389910
(E)-N-[4-(dimethylamino)phenyl]-2-methylbut-2-enamide
CID 134939833
4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate
CID 7157944
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
4-methyl-N-(4-methylphenyl)-2-oxopent-3-enamide
CID 53349566
2-methyl-N-(4-phenyldiazenylphenyl)but-2-enamide
CID 175260592
2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
CID 54298724
(E)-2,4,4-trimethyl-N-phenylpent-2-enamide
CID 14383795

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide?
The IUPAC name of N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide (CID 54379503) is N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide.
What is the SMILES notation for N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide?
The canonical SMILES for N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide is CC(=CC(N)=O)C(=O)Nc1ccc(NC(=O)C(C)=CC(N)=O)cc1.
What is the InChIKey of N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide?
The InChIKey is UYYBQOBIEYCWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-9(7-13(17)21)15(23)19-11-3-5-12(6-4-11)20-16(24)10(2)8-14(18)22/h3-8H,1-2H3,(H2,17,21)(H2,18,22)(H,19,23)(H,20,24).
What are the key properties of N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide?
N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide has a molecular weight of 330.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide is sourced from PubChem (CID 54379503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).