N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine

C27H37FN4 — CID 143376759

About N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine

N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine (PubChem CID 143376759) has the molecular formula C27H37FN4 and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine
• PubChem CID: 143376759
• Molecular Formula: C27H37FN4
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.30
• IUPAC Name: N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine
• SMILES: C=C(/N=C(\C=C/C)C(/C)=C(/N=C(\C)C1CCN(CC)CC1)c1ccc(F)cc1)NC1CC1
• InChI: InChI=1S/C27H37FN4/c1-6-8-26(31-21(5)30-25-13-14-25)19(3)27(23-9-11-24(28)12-10-23)29-20(4)22-15-17-32(7-2)18-16-22/h6,8-12,22,25,30H,5,7,13-18H2,1-4H3/b8-6-,27-19+,29-20+,31-26+
• InChIKey: TYKWJCNVIRBZNP-TZULFVRRSA-N
• XLogP: 5.99
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine?

The IUPAC name of N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine (CID 143376759) is N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine.

What is the SMILES notation for N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine?

The canonical SMILES for N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine is C=C(/N=C(\C=C/C)C(/C)=C(/N=C(\C)C1CCN(CC)CC1)c1ccc(F)cc1)NC1CC1.

What is the InChIKey of N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine?

The InChIKey is TYKWJCNVIRBZNP-TZULFVRRSA-N. The full InChI is InChI=1S/C27H37FN4/c1-6-8-26(31-21(5)30-25-13-14-25)19(3)27(23-9-11-24(28)12-10-23)29-20(4)22-15-17-32(7-2)18-16-22/h6,8-12,22,25,30H,5,7,13-18H2,1-4H3/b8-6-,27-19+,29-20+,31-26+.

What are the key properties of N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine?

N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine has a molecular weight of 436.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-[(1E,4Z)-1-[1-(1-ethylpiperidin-4-yl)ethylideneamino]-1-(4-fluorophenyl)-2-methylhexa-1,4-dien-3-ylidene]amino]ethenyl]cyclopropanamine is sourced from PubChem (CID 143376759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).