4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile

C14H18N4 — CID 90726230

IUPAC4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile
SMILESC/N=C1\CC(C#N)CC=C1NC1=NC=CC(C)C1
InChIInChI=1S/C14H18N4/c1-10-5-6-17-14(7-10)18-12-4-3-11(9-15)8-13(12)16-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/b16-13+
InChIKeyXWIGBFKVXBLKFB-DTQAZKPQSA-N
MW242.33 g/mol
LogP2.42
Rot. Bonds1

About 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile

4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile (PubChem CID 90726230) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile
PubChem CID90726230
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile
SMILESC/N=C1\CC(C#N)CC=C1NC1=NC=CC(C)C1
InChIInChI=1S/C14H18N4/c1-10-5-6-17-14(7-10)18-12-4-3-11(9-15)8-13(12)16-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/b16-13+
InChIKeyXWIGBFKVXBLKFB-DTQAZKPQSA-N
XLogP2.42
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(3E)-2-imino-6-methylhepta-3,6-dien-3-yl]-3,4-dimethyl-3,4-dihydropyridin-2-amine
CID 90950644

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile (CID 90726230) is 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile is C/N=C1\CC(C#N)CC=C1NC1=NC=CC(C)C1.
What is the InChIKey of 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile?
The InChIKey is XWIGBFKVXBLKFB-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H18N4/c1-10-5-6-17-14(7-10)18-12-4-3-11(9-15)8-13(12)16-2/h4-6,10-11H,3,7-8H2,1-2H3,(H,17,18)/b16-13+.
What are the key properties of 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile?
4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3,4-dihydropyridin-2-yl)amino]-5-methyliminocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 90726230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).