(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine

C20H22N2 — CID 166876690

IUPAC(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)c1ncccc1CCc1cccc(C)c1C=C
InChIInChI=1S/C20H22N2/c1-4-19-15(2)7-5-8-17(19)10-11-18-9-6-14-22-20(18)16(3)12-13-21/h4-9,12-14,21H,1,10-11H2,2-3H3/b16-12+,21-13+
InChIKeyRVHSMSNFMXJDHZ-NKDOZWPPSA-N
MW290.41 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine

(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine (PubChem CID 166876690) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine
PubChem CID166876690
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)c1ncccc1CCc1cccc(C)c1C=C
InChIInChI=1S/C20H22N2/c1-4-19-15(2)7-5-8-17(19)10-11-18-9-6-14-22-20(18)16(3)12-13-21/h4-9,12-14,21H,1,10-11H2,2-3H3/b16-12+,21-13+
InChIKeyRVHSMSNFMXJDHZ-NKDOZWPPSA-N
XLogP4.87
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine?
The IUPAC name of (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine (CID 166876690) is (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine?
The canonical SMILES for (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine is [H]/N=C/C=C(\C)c1ncccc1CCc1cccc(C)c1C=C.
What is the InChIKey of (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine?
The InChIKey is RVHSMSNFMXJDHZ-NKDOZWPPSA-N. The full InChI is InChI=1S/C20H22N2/c1-4-19-15(2)7-5-8-17(19)10-11-18-9-6-14-22-20(18)16(3)12-13-21/h4-9,12-14,21H,1,10-11H2,2-3H3/b16-12+,21-13+.
What are the key properties of (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine?
(E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine has a molecular weight of 290.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(2-ethenyl-3-methylphenyl)ethyl]-2-pyridinyl]but-2-en-1-imine is sourced from PubChem (CID 166876690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).