(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile

C18H19N3O2 — CID 134934483

IUPAC(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile
SMILESCCOC(O)/C(C#N)=C(\c1ccccc1)N(N)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)16(13-19)17(14-9-5-3-6-10-14)21(20)15-11-7-4-8-12-15/h3-12,18,22H,2,20H2,1H3/b17-16+
InChIKeyQGMZLJRLFKFNEL-WUKNDPDISA-N
MW309.37 g/mol
LogP2.66
Rot. Bonds6

About (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile

(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile (PubChem CID 134934483) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile
PubChem CID134934483
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile
SMILESCCOC(O)/C(C#N)=C(\c1ccccc1)N(N)c1ccccc1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)16(13-19)17(14-9-5-3-6-10-14)21(20)15-11-7-4-8-12-15/h3-12,18,22H,2,20H2,1H3/b17-16+
InChIKeyQGMZLJRLFKFNEL-WUKNDPDISA-N
XLogP2.66
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
N-phenylpropanehydrazide
CID 18522904
4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile
CID 4866797
2-chloro-3-(2,2-diethoxyethylamino)-3-phenylprop-2-enenitrile
CID 88634760
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
CID 88685783
2-[phenyl-(N-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 11099060
1-ethoxyethanol;toluene
CID 19827578
1,1-diethoxybut-1-en-2-ylbenzene
CID 66973345
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418

Frequently Asked Questions

What is the IUPAC name of (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile (CID 134934483) is (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile is CCOC(O)/C(C#N)=C(\c1ccccc1)N(N)c1ccccc1.
What is the InChIKey of (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile?
The InChIKey is QGMZLJRLFKFNEL-WUKNDPDISA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-23-18(22)16(13-19)17(14-9-5-3-6-10-14)21(20)15-11-7-4-8-12-15/h3-12,18,22H,2,20H2,1H3/b17-16+.
What are the key properties of (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile?
(E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile has a molecular weight of 309.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N-aminoanilino)-2-[ethoxy(hydroxy)methyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134934483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).