(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid

C14H17NO4 — CID 115177212

IUPAC(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1c(C)cc(C)cc1CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-6-10(2)14(19-3)11(7-9)8-15-12(16)4-5-13(17)18/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyLHPGJNDBTOSWMO-SNAWJCMRSA-N
MW263.29 g/mol
LogP1.57
Rot. Bonds5

About (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 115177212) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID115177212
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1c(C)cc(C)cc1CNC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-9-6-10(2)14(19-3)11(7-9)8-15-12(16)4-5-13(17)18/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyLHPGJNDBTOSWMO-SNAWJCMRSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
4-methoxy-N-[(2-methoxy-3,5-dimethylphenyl)methyl]benzamide
CID 110782841
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
1-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115182693
2-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]butanamide
CID 115186984
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
CID 115141461
1-cyano-N-[(2-methoxy-3,5-dimethylphenyl)methyl]cyclopropane-1-carboxamide
CID 115181583
ethane;N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethanamine;propane
CID 176965315
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]oxamide
CID 115192109
2-(4-fluorophenoxy)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]acetamide
CID 110782859

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid (CID 115177212) is (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid is COc1c(C)cc(C)cc1CNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is LHPGJNDBTOSWMO-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-6-10(2)14(19-3)11(7-9)8-15-12(16)4-5-13(17)18/h4-7H,8H2,1-3H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).