N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide

C22H30FN3 — CID 143344774

About N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide

N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide (PubChem CID 143344774) has the molecular formula C22H30FN3 and a molecular weight of 355.50 g/mol. Its IUPAC name is N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide.

Molecular Properties

• Compound Name: N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide
• PubChem CID: 143344774
• Molecular Formula: C22H30FN3
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.24
• IUPAC Name: N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide
• SMILES: C=C(C)/C(C)=C/C(=N\C(C)=N\CC)C(=C)NCC1=CC(C)=C(F)C=CC1
• InChI: InChI=1S/C22H30FN3/c1-8-24-19(7)26-22(13-16(4)15(2)3)18(6)25-14-20-10-9-11-21(23)17(5)12-20/h9,11-13,25H,2,6,8,10,14H2,1,3-5,7H3/b16-13+,24-19+,26-22+
• InChIKey: DKHYSXLRCVZLFT-ORJJATDASA-N
• XLogP: 5.62
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.50
LogP ≤ 5	5.62
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide?

The IUPAC name of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide (CID 143344774) is N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide.

What is the SMILES notation for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide?

The canonical SMILES for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide is C=C(C)/C(C)=C/C(=N\C(C)=N\CC)C(=C)NCC1=CC(C)=C(F)C=CC1.

What is the InChIKey of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide?

The InChIKey is DKHYSXLRCVZLFT-ORJJATDASA-N. The full InChI is InChI=1S/C22H30FN3/c1-8-24-19(7)26-22(13-16(4)15(2)3)18(6)25-14-20-10-9-11-21(23)17(5)12-20/h9,11-13,25H,2,6,8,10,14H2,1,3-5,7H3/b16-13+,24-19+,26-22+.

What are the key properties of N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide?

N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide has a molecular weight of 355.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide is sourced from PubChem (CID 143344774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).