N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide

C19H26FN3 — CID 143347241

About N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide

N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide (PubChem CID 143347241) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide.

Molecular Properties

• Compound Name: N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide
• PubChem CID: 143347241
• Molecular Formula: C19H26FN3
• Molecular Weight: 315.44 g/mol
• Exact Mass: 315.21
• IUPAC Name: N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide
• SMILES: C=C(C)/C(=N\C=N\C(C)C)C(=C)NCC1=CCC(C)=C(F)C=C1
• InChI: InChI=1S/C19H26FN3/c1-13(2)19(23-12-22-14(3)4)16(6)21-11-17-8-7-15(5)18(20)10-9-17/h8-10,12,14,21H,1,6-7,11H2,2-5H3/b22-12+,23-19+
• InChIKey: NFRWIMOQZMLEPB-YXLIPSETSA-N
• XLogP: 4.67
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide?

The IUPAC name of N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide (CID 143347241) is N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide.

What is the SMILES notation for N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide?

The canonical SMILES for N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide is C=C(C)/C(=N\C=N\C(C)C)C(=C)NCC1=CCC(C)=C(F)C=C1.

What is the InChIKey of N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide?

The InChIKey is NFRWIMOQZMLEPB-YXLIPSETSA-N. The full InChI is InChI=1S/C19H26FN3/c1-13(2)19(23-12-22-14(3)4)16(6)21-11-17-8-7-15(5)18(20)10-9-17/h8-10,12,14,21H,1,6-7,11H2,2-5H3/b22-12+,23-19+.

What are the key properties of N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide?

N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide has a molecular weight of 315.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-fluoro-4-methylcyclohepta-1,4,6-trien-1-yl)methylamino]-4-methylpenta-1,4-dien-3-ylidene]-N'-propan-2-ylmethanimidamide is sourced from PubChem (CID 143347241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).