6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

C29H38N4 — CID 146245583

About 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (PubChem CID 146245583) has the molecular formula C29H38N4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
• PubChem CID: 146245583
• Molecular Formula: C29H38N4
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.31
• IUPAC Name: 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCC(C)CC3)n2)c1
• InChI: InChI=1S/C29H38N4/c1-7-22(19-30-4)27-16-17-28(32-29(27)31-26-14-12-21(3)13-15-26)25-11-9-10-24(18-25)23(8-2)20-33(5)6/h7-11,16-21,26H,2,12-15H2,1,3-6H3,(H,31,32)/b22-7+,23-20+,30-19+
• InChIKey: CSTKAZZQFHOJGJ-YCFXXDPYSA-N
• XLogP: 6.93
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (CID 146245583) is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.

What is the SMILES notation for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The canonical SMILES for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(NC3CCC(C)CC3)n2)c1.

What is the InChIKey of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The InChIKey is CSTKAZZQFHOJGJ-YCFXXDPYSA-N. The full InChI is InChI=1S/C29H38N4/c1-7-22(19-30-4)27-16-17-28(32-29(27)31-26-14-12-21(3)13-15-26)25-11-9-10-24(18-25)23(8-2)20-33(5)6/h7-11,16-21,26H,2,12-15H2,1,3-6H3,(H,31,32)/b22-7+,23-20+,30-19+.

What are the key properties of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine has a molecular weight of 442.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-(4-methylcyclohexyl)-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 146245583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).