2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile

C19H16N4O — CID 3761512

IUPAC2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCOc1ccc(C=CC(=C(C#N)C(N)=C(C#N)C#N)C2CC2)cc1
InChIInChI=1S/C19H16N4O/c1-24-16-7-2-13(3-8-16)4-9-17(14-5-6-14)18(12-22)19(23)15(10-20)11-21/h2-4,7-9,14H,5-6,23H2,1H3
InChIKeySGUNSHOAOYNRIG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.20
Rot. Bonds5

About 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile

2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile (PubChem CID 3761512) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
PubChem CID3761512
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCOc1ccc(C=CC(=C(C#N)C(N)=C(C#N)C#N)C2CC2)cc1
InChIInChI=1S/C19H16N4O/c1-24-16-7-2-13(3-8-16)4-9-17(14-5-6-14)18(12-22)19(23)15(10-20)11-21/h2-4,7-9,14H,5-6,23H2,1H3
InChIKeySGUNSHOAOYNRIG-UHFFFAOYSA-N
XLogP3.20
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.20
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-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile 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

2-[(E)-1-(4-methoxyphenyl)pent-1-en-3-ylidene]propanedinitrile
CID 139080239
2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
CID 74258795
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
CID 59090938
CID 59090938
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-(4-fluorophenyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 1248488
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile (CID 3761512) is 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile is COc1ccc(C=CC(=C(C#N)C(N)=C(C#N)C#N)C2CC2)cc1.
What is the InChIKey of 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The InChIKey is SGUNSHOAOYNRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-16-7-2-13(3-8-16)4-9-17(14-5-6-14)18(12-22)19(23)15(10-20)11-21/h2-4,7-9,14H,5-6,23H2,1H3.
What are the key properties of 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclopropyl-6-(4-methoxyphenyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile is sourced from PubChem (CID 3761512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).