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;ethenamine;ethene

C34H53FN4O — CID 142142001

IUPAC1-[(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;ethenamine;ethene
SMILESC/C=C(\CC)C(=C(CC)C(CC)Cc1ccccc1F)/C(C)=N/C=C(\C(C)N)N1C(=O)CCC1C.C=C.C=CN
InChIInChI=1S/C30H44FN3O.C2H5N.C2H4/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;1-2-3;1-2/h8,12-15,19-21,24H,9-11,16-18,32H2,1-7H3;2H,1,3H2;1-2H2/b23-8+,28-19+,30-26?,33-22+;;
InChIKeyCPXKMVYMPJHBQX-GBJXGFEZSA-N
MW552.82 g/mol
LogP8.01
Rot. Bonds11

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;ethenamine;ethene

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;ethenamine;ethene (PubChem CID 142142001) has the molecular formula C34H53FN4O and a molecular weight of 552.82 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;ethenamine;ethene.

Molecular Properties

Compound Name1-[(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;ethenamine;ethene
PubChem CID142142001
Molecular FormulaC34H53FN4O
Molecular Weight552.82 g/mol
Exact Mass552.42
IUPAC Name1-[(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;ethenamine;ethene
SMILESC/C=C(\CC)C(=C(CC)C(CC)Cc1ccccc1F)/C(C)=N/C=C(\C(C)N)N1C(=O)CCC1C.C=C.C=CN
InChIInChI=1S/C30H44FN3O.C2H5N.C2H4/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;1-2-3;1-2/h8,12-15,19-21,24H,9-11,16-18,32H2,1-7H3;2H,1,3H2;1-2H2/b23-8+,28-19+,30-26?,33-22+;;
InChIKeyCPXKMVYMPJHBQX-GBJXGFEZSA-N
XLogP8.01
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2-fluorophenyl)pentan-3-one
CID 77428239
2-(2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65424476
3-[(2-fluorophenyl)methyl]pentan-2-amine
CID 60999151
(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
1-(2-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053079
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
1-[1-(2-fluorophenyl)propan-2-yl]azepane-2-carboxylic acid
CID 114834790
1-(2-fluorophenyl)-4-[(2R)-2-methylpyrrolidin-1-yl]butan-2-amine
CID 143151495
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 65229876
(5R)-1-ethyl-5-[3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl]piperidin-2-one
CID 97143515

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;ethenamine;ethene?
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;ethenamine;ethene (CID 142142001) 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;ethenamine;ethene.
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;ethenamine;ethene?
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;ethenamine;ethene is C/C=C(\CC)C(=C(CC)C(CC)Cc1ccccc1F)/C(C)=N/C=C(\C(C)N)N1C(=O)CCC1C.C=C.C=CN.
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;ethenamine;ethene?
The InChIKey is CPXKMVYMPJHBQX-GBJXGFEZSA-N. The full InChI is InChI=1S/C30H44FN3O.C2H5N.C2H4/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;1-2-3;1-2/h8,12-15,19-21,24H,9-11,16-18,32H2,1-7H3;2H,1,3H2;1-2H2/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;ethenamine;ethene?
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;ethenamine;ethene has a molecular weight of 552.82 g/mol, XLogP of 8.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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;ethenamine;ethene is sourced from PubChem (CID 142142001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).