(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid

C13H15NO5 — CID 849697

IUPAC(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-10-4-3-9(7-11(10)19-2)8-14-12(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyFPYJEXFGDFMOOG-AATRIKPKSA-N
MW265.27 g/mol
LogP0.96
Rot. Bonds6

About (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 849697) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID849697
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-10-4-3-9(7-11(10)19-2)8-14-12(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyFPYJEXFGDFMOOG-AATRIKPKSA-N
XLogP0.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Capsaicin
CID 1548943
Zucapsaicin
CID 1548942
Olvanil
CID 5311093
Dihydrocapsaicin
CID 107982
Nonivamide
CID 2998
Arvanil
CID 6449767
Nordihydrocapsaicin
CID 168836
Feruloyltyramine
CID 5280537
Rubemamine
CID 1042026
Bis-ferulamidobutane
CID 5321825
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
Feruloyldopamine
CID 16119330

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid (CID 849697) is (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid is COc1ccc(CNC(=O)/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is FPYJEXFGDFMOOG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-10-4-3-9(7-11(10)19-2)8-14-12(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 849697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).