(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine

C23H32FN3 — CID 143343651

About (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine

(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine (PubChem CID 143343651) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine.

Molecular Properties

• Compound Name: (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
• PubChem CID: 143343651
• Molecular Formula: C23H32FN3
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.26
• IUPAC Name: (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
• SMILES: C=C(NCC1=CC(C)=C(F)C=CC1)C(=C)/C(CC)=C(C/C(N)=C\C)\N=C\C
• InChI: InChI=1S/C23H32FN3/c1-7-20(25)14-23(26-9-3)21(8-2)17(5)18(6)27-15-19-11-10-12-22(24)16(4)13-19/h7,9-10,12-13,27H,5-6,8,11,14-15,25H2,1-4H3/b20-7+,23-21-,26-9+
• InChIKey: WOBUZGLODRCFCR-RXNRVCJNSA-N
• XLogP: 5.78
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine?

The IUPAC name of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine (CID 143343651) is (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine.

What is the SMILES notation for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine?

The canonical SMILES for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine is C=C(NCC1=CC(C)=C(F)C=CC1)C(=C)/C(CC)=C(C/C(N)=C\C)\N=C\C.

What is the InChIKey of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine?

The InChIKey is WOBUZGLODRCFCR-RXNRVCJNSA-N. The full InChI is InChI=1S/C23H32FN3/c1-7-20(25)14-23(26-9-3)21(8-2)17(5)18(6)27-15-19-11-10-12-22(24)16(4)13-19/h7,9-10,12-13,27H,5-6,8,11,14-15,25H2,1-4H3/b20-7+,23-21-,26-9+.

What are the key properties of (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine?

(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine has a molecular weight of 369.53 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine is sourced from PubChem (CID 143343651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).