(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid

C15H17NO3 — CID 39360086

IUPAC(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
SMILESC=CCN(Cc1cccc(C)c1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-9-16(14(17)7-8-15(18)19)11-13-6-4-5-12(2)10-13/h3-8,10H,1,9,11H2,2H3,(H,18,19)/b8-7+
InChIKeyRURLBIRYKVGZER-BQYQJAHWSA-N
MW259.31 g/mol
LogP2.15
Rot. Bonds6

About (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid

(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid (PubChem CID 39360086) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
PubChem CID39360086
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
SMILESC=CCN(Cc1cccc(C)c1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-9-16(14(17)7-8-15(18)19)11-13-6-4-5-12(2)10-13/h3-8,10H,1,9,11H2,2H3,(H,18,19)/b8-7+
InChIKeyRURLBIRYKVGZER-BQYQJAHWSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 92930005
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360082
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084
(Z)-N-benzyl-3-(3-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 126836586
(E)-4-[ethyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54874794
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
(E)-4-oxo-4-[prop-2-enyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 39349109
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149
N-ethyl-N-[(3-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79285693
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid (CID 39360086) is (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid is C=CCN(Cc1cccc(C)c1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
The InChIKey is RURLBIRYKVGZER-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-9-16(14(17)7-8-15(18)19)11-13-6-4-5-12(2)10-13/h3-8,10H,1,9,11H2,2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39360086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).