(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

C14H17NO3 — CID 115177304

IUPAC(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-11-3-5-12(6-4-11)9-10-15(2)13(16)7-8-14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b8-7+
InChIKeySAUQGGOYJZWZNY-BQYQJAHWSA-N
MW247.29 g/mol
LogP1.64
Rot. Bonds5

About (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 115177304) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID115177304
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-11-3-5-12(6-4-11)9-10-15(2)13(16)7-8-14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b8-7+
InChIKeySAUQGGOYJZWZNY-BQYQJAHWSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177305
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
N-[2-(4-chlorophenyl)ethyl]-N-methyl-2-oxoacetamide
CID 115166656
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 115142592
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 115177304) is (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is Cc1ccc(CCN(C)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is SAUQGGOYJZWZNY-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-3-5-12(6-4-11)9-10-15(2)13(16)7-8-14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).