(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid

C17H16N2O3 — CID 18877701

IUPAC(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
SMILESNc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O3/c18-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)19-16(20)9-10-17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22)/b10-9-
InChIKeyGEPRNNHVRAIKEL-KTKRTIGZSA-N
MW296.33 g/mol
LogP2.44
Rot. Bonds5

About (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 18877701) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID18877701
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
SMILESNc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1
InChIInChI=1S/C17H16N2O3/c18-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)19-16(20)9-10-17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22)/b10-9-
InChIKeyGEPRNNHVRAIKEL-KTKRTIGZSA-N
XLogP2.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid (CID 18877701) is (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid is Nc1ccc(Cc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1.
What is the InChIKey of (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is GEPRNNHVRAIKEL-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H16N2O3/c18-14-5-1-12(2-6-14)11-13-3-7-15(8-4-13)19-16(20)9-10-17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22)/b10-9-.
What are the key properties of (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18877701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).