2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid

C15H19NO3 — CID 76992295

IUPAC2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-10-5-4-6-13(9-10)7-8-16-14(17)11(2)12(3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAZHHMEANZMSJKN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.07
Rot. Bonds5

About 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 76992295) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID76992295
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCc1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-10-5-4-6-13(9-10)7-8-16-14(17)11(2)12(3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAZHHMEANZMSJKN-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chlorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991414
(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107846613
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
1-[2-(3-methylphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910466
3-acetamido-N-[2-(3-methylphenyl)ethyl]propanamide
CID 110354308
N-[2-(3-chlorophenyl)ethyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 108984728
1-cyano-N-[2-(3-methylphenyl)ethyl]formamide
CID 115172562
2-chloro-N-[2-(3-methylphenyl)ethyl]propanamide
CID 62314292
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
N'-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]oxamide
CID 60611333
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid (CID 76992295) is 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCc1cccc(C)c1.
What is the InChIKey of 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is AZHHMEANZMSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-5-4-6-13(9-10)7-8-16-14(17)11(2)12(3)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).