ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate

C16H19FN2O3 — CID 123726631

IUPACethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate
SMILESCCOC(=O)N=C(/C=C(\C)NC(=O)c1ccc(F)cc1)CC
InChIInChI=1S/C16H19FN2O3/c1-4-14(19-16(21)22-5-2)10-11(3)18-15(20)12-6-8-13(17)9-7-12/h6-10H,4-5H2,1-3H3,(H,18,20)/b11-10+,19-14?
InChIKeyWNEUJUUIOUJWOT-VRAKUTNOSA-N
MW306.34 g/mol
LogP3.47
Rot. Bonds5

About ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate

ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate (PubChem CID 123726631) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate
PubChem CID123726631
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nameethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate
SMILESCCOC(=O)N=C(/C=C(\C)NC(=O)c1ccc(F)cc1)CC
InChIInChI=1S/C16H19FN2O3/c1-4-14(19-16(21)22-5-2)10-11(3)18-15(20)12-6-8-13(17)9-7-12/h6-10H,4-5H2,1-3H3,(H,18,20)/b11-10+,19-14?
InChIKeyWNEUJUUIOUJWOT-VRAKUTNOSA-N
XLogP3.47
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-diazo-2,5-diethoxy-N-benzoylaniline
CID 20437610
N-[(E)-5-amino-4-methylimino-5-oxopent-2-en-3-yl]-2,6-difluorobenzamide
CID 88276007
4-fluoro-N-(2-methyl-3-methyliminobutan-2-yl)benzamide
CID 90688230
4-fluoro-N-(3-imino-2-methylbutan-2-yl)benzamide
CID 91520738
N-cyclohepta-1,3,6-trien-1-yl-4-(5,5-difluoro-3-oxohexanimidoyl)benzamide
CID 91547514
Ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate
CID 118297454
ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hept-4-en-3-ylidene]carbamate
CID 123966314
2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide
CID 123984557
N-[(3Z,6Z)-3,6-dimethylnona-3,6,8-trien-4-yl]-4-fluorobenzamide
CID 144178643
4-fluoro-N-[(3Z)-4-imino-3-[2-(methylamino)-2-oxoethylidene]cyclohexyl]benzamide
CID 166979448
3-fluoro-N-[(3E)-6-methylhepta-3,5-dien-3-yl]benzamide
CID 169978489
Benzamidobenzimidazolone
CID 129728996

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate?
The IUPAC name of ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate (CID 123726631) is ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate.
What is the SMILES notation for ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate?
The canonical SMILES for ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate is CCOC(=O)N=C(/C=C(\C)NC(=O)c1ccc(F)cc1)CC.
What is the InChIKey of ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate?
The InChIKey is WNEUJUUIOUJWOT-VRAKUTNOSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-4-14(19-16(21)22-5-2)10-11(3)18-15(20)12-6-8-13(17)9-7-12/h6-10H,4-5H2,1-3H3,(H,18,20)/b11-10+,19-14?.
What are the key properties of ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate?
ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate has a molecular weight of 306.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-5-[(4-fluorobenzoyl)amino]hex-4-en-3-ylidene]carbamate is sourced from PubChem (CID 123726631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).