ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile

C21H28N2 — CID 144523588

IUPACethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1.CC
InChIInChI=1S/C19H22N2.C2H6/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3;1-2/h5-6,8H,1-2,4,7,9-12H2,3H3;1-2H3
InChIKeyFBBRDXKLSRSRAH-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.87
Rot. Bonds5

About ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile

ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile (PubChem CID 144523588) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Nameethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
PubChem CID144523588
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Nameethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1.CC
InChIInChI=1S/C19H22N2.C2H6/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3;1-2/h5-6,8H,1-2,4,7,9-12H2,3H3;1-2H3
InChIKeyFBBRDXKLSRSRAH-UHFFFAOYSA-N
XLogP5.87
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile 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 ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The IUPAC name of ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile (CID 144523588) is ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The canonical SMILES for ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile is C=C(C#N)CC1=CC=C(C(=C)CC2=CCCN=C2C)CC1.CC.
What is the InChIKey of ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
The InChIKey is FBBRDXKLSRSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.C2H6/c1-14(13-20)11-17-6-8-18(9-7-17)15(2)12-19-5-4-10-21-16(19)3;1-2/h5-6,8H,1-2,4,7,9-12H2,3H3;1-2H3.
What are the key properties of ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile?
ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile has a molecular weight of 308.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-[3-(6-methyl-2,3-dihydropyridin-5-yl)prop-1-en-2-yl]cyclohexa-1,3-dien-1-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 144523588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).