N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline

C29H40N4O — CID 143464437

About N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline

N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline (PubChem CID 143464437) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline.

Molecular Properties

• Compound Name: N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline
• PubChem CID: 143464437
• Molecular Formula: C29H40N4O
• Molecular Weight: 460.67 g/mol
• Exact Mass: 460.32
• IUPAC Name: N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline
• SMILES: C=N/C=C\C(=N/CNc1cccc(CN(C/C=C/CCOC)CC(C)C)c1)C1=CC=CCC=C1
• InChI: InChI=1S/C29H40N4O/c1-25(2)22-33(19-10-7-11-20-34-4)23-26-13-12-16-28(21-26)31-24-32-29(17-18-30-3)27-14-8-5-6-9-15-27/h5,7-10,12-18,21,25,31H,3,6,11,19-20,22-24H2,1-2,4H3/b10-7+,18-17-,32-29+
• InChIKey: AYQNFQQKUGORPJ-WTSZZCGESA-N
• XLogP: 6.20
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline?

The IUPAC name of N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline (CID 143464437) is N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline.

What is the SMILES notation for N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline?

The canonical SMILES for N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline is C=N/C=C\C(=N/CNc1cccc(CN(C/C=C/CCOC)CC(C)C)c1)C1=CC=CCC=C1.

What is the InChIKey of N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline?

The InChIKey is AYQNFQQKUGORPJ-WTSZZCGESA-N. The full InChI is InChI=1S/C29H40N4O/c1-25(2)22-33(19-10-7-11-20-34-4)23-26-13-12-16-28(21-26)31-24-32-29(17-18-30-3)27-14-8-5-6-9-15-27/h5,7-10,12-18,21,25,31H,3,6,11,19-20,22-24H2,1-2,4H3/b10-7+,18-17-,32-29+.

What are the key properties of N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline?

N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline has a molecular weight of 460.67 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(E)-[(Z)-1-cyclohepta-1,3,6-trien-1-yl-3-(methylideneamino)prop-2-enylidene]amino]methyl]-3-[[[(E)-5-methoxypent-2-enyl]-(2-methylpropyl)amino]methyl]aniline is sourced from PubChem (CID 143464437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).