1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one

C30H44FN3O — CID 142142002

About 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one

1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one (PubChem CID 142142002) has the molecular formula C30H44FN3O and a molecular weight of 481.70 g/mol. Its IUPAC name is 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one
• PubChem CID: 142142002
• Molecular Formula: C30H44FN3O
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.35
• IUPAC Name: 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one
• SMILES: C/C=C(\CC)C(=C(CC)C(CC)Cc1ccccc1F)/C(C)=N/C=C(\C(C)N)N1C(=O)CCC1C
• InChI: InChI=1S/C30H44FN3O/c1-8-23(9-2)30(26(11-4)24(10-3)18-25-14-12-13-15-27(25)31)22(7)33-19-28(21(6)32)34-20(5)16-17-29(34)35/h8,12-15,19-21,24H,9-11,16-18,32H2,1-7H3/b23-8+,28-19+,30-26?,33-22+
• InChIKey: HGNXGFLBHAKQEA-HJJJOYEQSA-N
• XLogP: 7.12
• TPSA: 58.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
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 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one?

The IUPAC name of 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one (CID 142142002) is 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one.

What is the SMILES notation for 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one?

The canonical SMILES for 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one is C/C=C(\CC)C(=C(CC)C(CC)Cc1ccccc1F)/C(C)=N/C=C(\C(C)N)N1C(=O)CCC1C.

What is the InChIKey of 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one?

The InChIKey is HGNXGFLBHAKQEA-HJJJOYEQSA-N. The full InChI is InChI=1S/C30H44FN3O/c1-8-23(9-2)30(26(11-4)24(10-3)18-25-14-12-13-15-27(25)31)22(7)33-19-28(21(6)32)34-20(5)16-17-29(34)35/h8,12-15,19-21,24H,9-11,16-18,32H2,1-7H3/b23-8+,28-19+,30-26?,33-22+.

What are the key properties of 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one?

1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one has a molecular weight of 481.70 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-amino-1-[[4-ethyl-3-[(E)-1-ethylprop-1-enyl]-5-[(2-fluorophenyl)methyl]hept-3-en-2-ylidene]amino]but-1-en-2-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 142142002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).