(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid

C16H16N2O3 — CID 82036808

IUPAC(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNc1cccc2ccccc12
InChIInChI=1S/C16H16N2O3/c19-15(8-9-16(20)21)18-11-10-17-14-7-3-5-12-4-1-2-6-13(12)14/h1-9,17H,10-11H2,(H,18,19)(H,20,21)/b9-8-
InChIKeyPUXPJRFFIMGZOF-HJWRWDBZSA-N
MW284.32 g/mol
LogP2.01
Rot. Bonds6

About (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 82036808) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid
PubChem CID82036808
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCNc1cccc2ccccc12
InChIInChI=1S/C16H16N2O3/c19-15(8-9-16(20)21)18-11-10-17-14-7-3-5-12-4-1-2-6-13(12)14/h1-9,17H,10-11H2,(H,18,19)(H,20,21)/b9-8-
InChIKeyPUXPJRFFIMGZOF-HJWRWDBZSA-N
XLogP2.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-3-(4-hydroxyphenyl)-N-[2-(naphthalen-1-ylamino)ethyl]prop-2-enamide
CID 84553505
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[2-(naphthalen-1-ylamino)ethyl]prop-2-enamide
CID 84552085
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid
CID 70523849
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
2,2-dimethyl-3-(naphthalen-1-ylamino)propanoic acid
CID 79629217
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid (CID 82036808) is (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCCNc1cccc2ccccc12.
What is the InChIKey of (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is PUXPJRFFIMGZOF-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(8-9-16(20)21)18-11-10-17-14-7-3-5-12-4-1-2-6-13(12)14/h1-9,17H,10-11H2,(H,18,19)(H,20,21)/b9-8-.
What are the key properties of (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid?
(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82036808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).