1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine

C22H32N2 — CID 142060389

IUPAC1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine
SMILESC=C(/C=C\C(C)=C(C)\N=C(/C)C1=CC=C(C)CC1)C1CCNCC1
InChIInChI=1S/C22H32N2/c1-16-6-10-22(11-7-16)20(5)24-19(4)17(2)8-9-18(3)21-12-14-23-15-13-21/h6,8-10,21,23H,3,7,11-15H2,1-2,4-5H3/b9-8-,19-17+,24-20+
InChIKeyWXNLVBYICLMXSV-FWMPGXLUSA-N
MW324.51 g/mol
LogP5.52
Rot. Bonds5

About 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine

1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine (PubChem CID 142060389) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine
PubChem CID142060389
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine
SMILESC=C(/C=C\C(C)=C(C)\N=C(/C)C1=CC=C(C)CC1)C1CCNCC1
InChIInChI=1S/C22H32N2/c1-16-6-10-22(11-7-16)20(5)24-19(4)17(2)8-9-18(3)21-12-14-23-15-13-21/h6,8-10,21,23H,3,7,11-15H2,1-2,4-5H3/b9-8-,19-17+,24-20+
InChIKeyWXNLVBYICLMXSV-FWMPGXLUSA-N
XLogP5.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.52
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 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine?
The IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine (CID 142060389) is 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine.
What is the SMILES notation for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine?
The canonical SMILES for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine is C=C(/C=C\C(C)=C(C)\N=C(/C)C1=CC=C(C)CC1)C1CCNCC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine?
The InChIKey is WXNLVBYICLMXSV-FWMPGXLUSA-N. The full InChI is InChI=1S/C22H32N2/c1-16-6-10-22(11-7-16)20(5)24-19(4)17(2)8-9-18(3)21-12-14-23-15-13-21/h6,8-10,21,23H,3,7,11-15H2,1-2,4-5H3/b9-8-,19-17+,24-20+.
What are the key properties of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine?
1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine has a molecular weight of 324.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine is sourced from PubChem (CID 142060389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).