4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene

C26H46N2O2 — CID 143182423

IUPAC4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene
SMILESC/C=C\C(C)=C/C.C=C.C=CC1=C(/C=C(\COC)OC)CCN(CCCCNC)C1
InChIInChI=1S/C17H30N2O2.C7H12.C2H4/c1-5-15-13-19(10-7-6-9-18-2)11-8-16(15)12-17(21-4)14-20-3;1-4-6-7(3)5-2;1-2/h5,12,18H,1,6-11,13-14H2,2-4H3;4-6H,1-3H3;1-2H2/b17-12+;6-4-,7-5-;
InChIKeyXIMNUARZDSXUTN-FCYKDHFLSA-N
MW418.67 g/mol
LogP5.68
Rot. Bonds11

About 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene

4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene (PubChem CID 143182423) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene.

Molecular Properties

Compound Name4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene
PubChem CID143182423
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene
SMILESC/C=C\C(C)=C/C.C=C.C=CC1=C(/C=C(\COC)OC)CCN(CCCCNC)C1
InChIInChI=1S/C17H30N2O2.C7H12.C2H4/c1-5-15-13-19(10-7-6-9-18-2)11-8-16(15)12-17(21-4)14-20-3;1-4-6-7(3)5-2;1-2/h5,12,18H,1,6-11,13-14H2,2-4H3;4-6H,1-3H3;1-2H2/b17-12+;6-4-,7-5-;
InChIKeyXIMNUARZDSXUTN-FCYKDHFLSA-N
XLogP5.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene?
The IUPAC name of 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene (CID 143182423) is 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene.
What is the SMILES notation for 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene?
The canonical SMILES for 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene is C/C=C\C(C)=C/C.C=C.C=CC1=C(/C=C(\COC)OC)CCN(CCCCNC)C1.
What is the InChIKey of 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene?
The InChIKey is XIMNUARZDSXUTN-FCYKDHFLSA-N. The full InChI is InChI=1S/C17H30N2O2.C7H12.C2H4/c1-5-15-13-19(10-7-6-9-18-2)11-8-16(15)12-17(21-4)14-20-3;1-4-6-7(3)5-2;1-2/h5,12,18H,1,6-11,13-14H2,2-4H3;4-6H,1-3H3;1-2H2/b17-12+;6-4-,7-5-;.
What are the key properties of 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene?
4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene has a molecular weight of 418.67 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2,3-dimethoxyprop-1-enyl]-5-ethenyl-3,6-dihydro-2H-pyridin-1-yl]-N-methylbutan-1-amine;ethene;(2Z,4Z)-3-methylhexa-2,4-diene is sourced from PubChem (CID 143182423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).