(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide

C16H18N4O2 — CID 144517926

IUPAC(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide
SMILESNc1ccc(NC(=O)/C=C\CNc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C16H18N4O2/c17-11-3-5-12(6-4-11)20-16(22)2-1-9-19-13-7-8-15(21)14(18)10-13/h1-8,10,19,21H,9,17-18H2,(H,20,22)/b2-1-
InChIKeyNYIMEQFQLGVOHD-UPHRSURJSA-N
MW298.35 g/mol
LogP2.16
Rot. Bonds5

About (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide

(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide (PubChem CID 144517926) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide
PubChem CID144517926
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide
SMILESNc1ccc(NC(=O)/C=C\CNc2ccc(O)c(N)c2)cc1
InChIInChI=1S/C16H18N4O2/c17-11-3-5-12(6-4-11)20-16(22)2-1-9-19-13-7-8-15(21)14(18)10-13/h1-8,10,19,21H,9,17-18H2,(H,20,22)/b2-1-
InChIKeyNYIMEQFQLGVOHD-UPHRSURJSA-N
XLogP2.16
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
3-amino-N-(3-amino-4-hydroxyphenyl)-4-hydroxybenzamide
CID 142370763
4-N-[(E)-pent-2-enyl]benzene-1,2,4-triamine
CID 131246902
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
N-(3-aminophenyl)pent-2-enamide
CID 123923542
(E)-4-(3-carbamoylanilino)but-2-enoic acid
CID 107808981
N-[4-[(5-amino-2-hydroxyphenyl)methylsulfanyl]phenyl]acetamide
CID 43377174
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N'-(4-hydroxyphenyl)but-2-enediamide
CID 54373747
4-amino-N-(4-aminophenyl)-2-hydroxybenzamide
CID 18931495

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide?
The IUPAC name of (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide (CID 144517926) is (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide.
What is the SMILES notation for (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide?
The canonical SMILES for (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide is Nc1ccc(NC(=O)/C=C\CNc2ccc(O)c(N)c2)cc1.
What is the InChIKey of (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide?
The InChIKey is NYIMEQFQLGVOHD-UPHRSURJSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-11-3-5-12(6-4-11)20-16(22)2-1-9-19-13-7-8-15(21)14(18)10-13/h1-8,10,19,21H,9,17-18H2,(H,20,22)/b2-1-.
What are the key properties of (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide?
(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide has a molecular weight of 298.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide is sourced from PubChem (CID 144517926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).