(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid

C14H16N2O4 — CID 60941940

IUPAC(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(17)16(2)9-11-5-3-4-6-12(11)15-13(18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+
InChIKeyQQLUHYKTMCIHFU-BQYQJAHWSA-N
MW276.29 g/mol
LogP1.24
Rot. Bonds5

About (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 60941940) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID60941940
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(17)16(2)9-11-5-3-4-6-12(11)15-13(18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+
InChIKeyQQLUHYKTMCIHFU-BQYQJAHWSA-N
XLogP1.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.24
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

(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55778336
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-hydroxypentanamide
CID 79199579
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-1-aminocyclopropane-1-carboxamide
CID 65464216
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-phenoxybenzamide
CID 39278128
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-amino-2-methylbutanamide
CID 80543349
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-(ethylamino)propanamide
CID 62832902
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide
CID 116675402

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid (CID 60941940) is (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid is CC(=O)N(C)Cc1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is QQLUHYKTMCIHFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(17)16(2)9-11-5-3-4-6-12(11)15-13(18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+.
What are the key properties of (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).