N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane

C28H43ClN4 — CID 142130247

About N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane

N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane (PubChem CID 142130247) has the molecular formula C28H43ClN4 and a molecular weight of 471.13 g/mol. Its IUPAC name is N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane.

Molecular Properties

• Compound Name: N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane
• PubChem CID: 142130247
• Molecular Formula: C28H43ClN4
• Molecular Weight: 471.13 g/mol
• Exact Mass: 470.32
• IUPAC Name: N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane
• SMILES: C=CC1=C(/N=C/C)C(N2CCN(CCC(CC)/N=C/C)CC2)c2ccc(Cl)cc2CC1.CC
• InChI: InChI=1S/C26H37ClN4.C2H6/c1-5-20-9-10-21-19-22(27)11-12-24(21)26(25(20)29-8-4)31-17-15-30(16-18-31)14-13-23(6-2)28-7-3;1-2/h5,7-8,11-12,19,23,26H,1,6,9-10,13-18H2,2-4H3;1-2H3/b28-7+,29-8+
• InChIKey: KBILUVHYYFFNRR-KBDJQKIWSA-N
• XLogP: 6.76
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.13
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane?

The IUPAC name of N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane (CID 142130247) is N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane.

What is the SMILES notation for N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane?

The canonical SMILES for N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane is C=CC1=C(/N=C/C)C(N2CCN(CCC(CC)/N=C/C)CC2)c2ccc(Cl)cc2CC1.CC.

What is the InChIKey of N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane?

The InChIKey is KBILUVHYYFFNRR-KBDJQKIWSA-N. The full InChI is InChI=1S/C26H37ClN4.C2H6/c1-5-20-9-10-21-19-22(27)11-12-24(21)26(25(20)29-8-4)31-17-15-30(16-18-31)14-13-23(6-2)28-7-3;1-2/h5,7-8,11-12,19,23,26H,1,6,9-10,13-18H2,2-4H3;1-2H3/b28-7+,29-8+;.

What are the key properties of N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane?

N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane has a molecular weight of 471.13 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-7-ethenyl-5-[4-[3-(ethylideneamino)pentyl]piperazin-1-yl]-8,9-dihydro-5H-benzo[7]annulen-6-yl]ethanimine;ethane is sourced from PubChem (CID 142130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).