2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

C18H20N4O2 — CID 14149948

IUPAC2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CC(COC)OC)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-4-22(12-17(24-3)13-23-2)16-7-5-14(6-8-16)18(11-21)15(9-19)10-20/h5-8,17H,4,12-13H2,1-3H3
InChIKeyGMKXKPCRJZGGFF-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.50
Rot. Bonds8

About 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 14149948) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID14149948
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CC(COC)OC)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C18H20N4O2/c1-4-22(12-17(24-3)13-23-2)16-7-5-14(6-8-16)18(11-21)15(9-19)10-20/h5-8,17H,4,12-13H2,1-3H3
InChIKeyGMKXKPCRJZGGFF-UHFFFAOYSA-N
XLogP2.50
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (CID 14149948) is 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is CCN(CC(COC)OC)c1ccc(C(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is GMKXKPCRJZGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-22(12-17(24-3)13-23-2)16-7-5-14(6-8-16)18(11-21)15(9-19)10-20/h5-8,17H,4,12-13H2,1-3H3.
What are the key properties of 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dimethoxypropyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 14149948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).