3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile

C19H31N3 — CID 134525558

IUPAC3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile
SMILESC/C=C(C)\C(C)=C(\NCCC#N)C1=CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H31N3/c1-8-14(2)15(3)17(21-11-9-10-20)16-12-18(4,5)22-19(6,7)13-16/h8,12,21-22H,9,11,13H2,1-7H3/b14-8-,17-15+
InChIKeyZRQPPWMBSMATMB-VEVMYOGCSA-N
MW301.48 g/mol
LogP4.21
Rot. Bonds5

About 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile

3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile (PubChem CID 134525558) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile
PubChem CID134525558
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile
SMILESC/C=C(C)\C(C)=C(\NCCC#N)C1=CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C19H31N3/c1-8-14(2)15(3)17(21-11-9-10-20)16-12-18(4,5)22-19(6,7)13-16/h8,12,21-22H,9,11,13H2,1-7H3/b14-8-,17-15+
InChIKeyZRQPPWMBSMATMB-VEVMYOGCSA-N
XLogP4.21
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile?
The IUPAC name of 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile (CID 134525558) is 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile is C/C=C(C)\C(C)=C(\NCCC#N)C1=CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile?
The InChIKey is ZRQPPWMBSMATMB-VEVMYOGCSA-N. The full InChI is InChI=1S/C19H31N3/c1-8-14(2)15(3)17(21-11-9-10-20)16-12-18(4,5)22-19(6,7)13-16/h8,12,21-22H,9,11,13H2,1-7H3/b14-8-,17-15+.
What are the key properties of 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile?
3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile has a molecular weight of 301.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile is sourced from PubChem (CID 134525558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).