2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile

C20H18N4O — CID 1470987

IUPAC2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(C=CNc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N
InChIInChI=1S/C20H18N4O/c1-24(2)20(16(14-21)15-22)12-13-23-17-8-10-19(11-9-17)25-18-6-4-3-5-7-18/h3-13,23H,1-2H3
InChIKeyIPDYIYSHNJCFKS-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.27
Rot. Bonds6

About 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile

2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile (PubChem CID 1470987) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile
PubChem CID1470987
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile
SMILESCN(C)C(C=CNc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N
InChIInChI=1S/C20H18N4O/c1-24(2)20(16(14-21)15-22)12-13-23-17-8-10-19(11-9-17)25-18-6-4-3-5-7-18/h3-13,23H,1-2H3
InChIKeyIPDYIYSHNJCFKS-UHFFFAOYSA-N
XLogP4.27
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
CID 90460130
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
CID 86133319

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile (CID 1470987) is 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile is CN(C)C(C=CNc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile?
The InChIKey is IPDYIYSHNJCFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-24(2)20(16(14-21)15-22)12-13-23-17-8-10-19(11-9-17)25-18-6-4-3-5-7-18/h3-13,23H,1-2H3.
What are the key properties of 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile?
2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile has a molecular weight of 330.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 1470987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).