(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile

C17H14N4 — CID 101027024

IUPAC(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=CCN(/C=C(\C#N)C=C(C#N)C#N)Cc1ccccc1
InChIInChI=1S/C17H14N4/c1-2-8-21(13-15-6-4-3-5-7-15)14-17(12-20)9-16(10-18)11-19/h2-7,9,14H,1,8,13H2/b17-14-
InChIKeyWNGBNMXOIDBCNI-VKAVYKQESA-N
MW274.33 g/mol
LogP3.06
Rot. Bonds6

About (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 101027024) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID101027024
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=CCN(/C=C(\C#N)C=C(C#N)C#N)Cc1ccccc1
InChIInChI=1S/C17H14N4/c1-2-8-21(13-15-6-4-3-5-7-15)14-17(12-20)9-16(10-18)11-19/h2-7,9,14H,1,8,13H2/b17-14-
InChIKeyWNGBNMXOIDBCNI-VKAVYKQESA-N
XLogP3.06
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-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

N,N-Dimethylbenzylamine
CID 7681
Benzyl triethylammonium chloride
CID 66133
Myristalkonium ion
CID 8756
1-Benzyl-2,5-dihydropyrrole
CID 561506
1-(Phenylmethyl)pyrrolidine
CID 122501
Benzalkonium
CID 2330
Cetalkonium
CID 31203
Benzyltrimethylammonium
CID 5964
Dibenzylcyanamide
CID 222027
Benzyldimethyloctylammonium chloride
CID 13740
Benzododecinium
CID 8754
Benzyltriethylammonium
CID 17208

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile (CID 101027024) is (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile is C=CCN(/C=C(\C#N)C=C(C#N)C#N)Cc1ccccc1.
What is the InChIKey of (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is WNGBNMXOIDBCNI-VKAVYKQESA-N. The full InChI is InChI=1S/C17H14N4/c1-2-8-21(13-15-6-4-3-5-7-15)14-17(12-20)9-16(10-18)11-19/h2-7,9,14H,1,8,13H2/b17-14-.
What are the key properties of (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 101027024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).