methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate

C15H21NO4 — CID 103230468

IUPACmethyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1ccc(OC)cc1OC
InChIInChI=1S/C15H21NO4/c1-11(15(17)20-4)7-8-16-10-12-5-6-13(18-2)9-14(12)19-3/h5-7,9,16H,8,10H2,1-4H3/b11-7+
InChIKeyUNTJJWOYHIOKEM-YRNVUSSQSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds7

About methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate

methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate (PubChem CID 103230468) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
PubChem CID103230468
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1ccc(OC)cc1OC
InChIInChI=1S/C15H21NO4/c1-11(15(17)20-4)7-8-16-10-12-5-6-13(18-2)9-14(12)19-3/h5-7,9,16H,8,10H2,1-4H3/b11-7+
InChIKeyUNTJJWOYHIOKEM-YRNVUSSQSA-N
XLogP1.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
2-[(2,4-dimethoxyphenyl)methylamino]-N,N-dimethylacetamide
CID 43214431
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate (CID 103230468) is methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNCc1ccc(OC)cc1OC.
What is the InChIKey of methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate?
The InChIKey is UNTJJWOYHIOKEM-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(15(17)20-4)7-8-16-10-12-5-6-13(18-2)9-14(12)19-3/h5-7,9,16H,8,10H2,1-4H3/b11-7+.
What are the key properties of methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate?
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103230468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).