N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine

C17H20N2 — CID 145498108

IUPACN-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine
SMILESC=C/C=C\N=C\C1=CCNC(C2=CC=C(C)CC2)=C1
InChIInChI=1S/C17H20N2/c1-3-4-10-18-13-15-9-11-19-17(12-15)16-7-5-14(2)6-8-16/h3-5,7,9-10,12-13,19H,1,6,8,11H2,2H3/b10-4-,18-13+
InChIKeyJUDLKJIKEZKVSH-GVKKRGKNSA-N
MW252.36 g/mol
LogP3.84
Rot. Bonds4

About N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine

N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine (PubChem CID 145498108) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine
PubChem CID145498108
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine
SMILESC=C/C=C\N=C\C1=CCNC(C2=CC=C(C)CC2)=C1
InChIInChI=1S/C17H20N2/c1-3-4-10-18-13-15-9-11-19-17(12-15)16-7-5-14(2)6-8-16/h3-5,7,9-10,12-13,19H,1,6,8,11H2,2H3/b10-4-,18-13+
InChIKeyJUDLKJIKEZKVSH-GVKKRGKNSA-N
XLogP3.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine (CID 145498108) is N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine is C=C/C=C\N=C\C1=CCNC(C2=CC=C(C)CC2)=C1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine?
The InChIKey is JUDLKJIKEZKVSH-GVKKRGKNSA-N. The full InChI is InChI=1S/C17H20N2/c1-3-4-10-18-13-15-9-11-19-17(12-15)16-7-5-14(2)6-8-16/h3-5,7,9-10,12-13,19H,1,6,8,11H2,2H3/b10-4-,18-13+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine?
N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine has a molecular weight of 252.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-1-[6-(4-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyridin-4-yl]methanimine is sourced from PubChem (CID 145498108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).