(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide

C16H21FN2O3 — CID 110007312

IUPAC(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide
SMILESCC(O)CC(C)CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O3/c1-11(9-12(2)20)10-18-15(21)7-8-16(22)19-14-5-3-13(17)4-6-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)/b8-7+
InChIKeyLYSBDKHRKMLDJG-BQYQJAHWSA-N
MW308.35 g/mol
LogP1.84
Rot. Bonds7

About (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide

(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide (PubChem CID 110007312) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide
PubChem CID110007312
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide
SMILESCC(O)CC(C)CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O3/c1-11(9-12(2)20)10-18-15(21)7-8-16(22)19-14-5-3-13(17)4-6-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)/b8-7+
InChIKeyLYSBDKHRKMLDJG-BQYQJAHWSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide
CID 110008237
N-(4-hydroxy-2-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111447673
1-(4-fluorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376612
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
1-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)urea
CID 62665920
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
N-(4-fluorophenyl)-2-(2-hydroxypropylamino)acetamide
CID 43389711
N'-(4-tert-butylphenyl)-N-(4-hydroxy-2-methylpentyl)oxamide
CID 111456250
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide?
The IUPAC name of (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide (CID 110007312) is (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide?
The canonical SMILES for (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide is CC(O)CC(C)CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide?
The InChIKey is LYSBDKHRKMLDJG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(9-12(2)20)10-18-15(21)7-8-16(22)19-14-5-3-13(17)4-6-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)/b8-7+.
What are the key properties of (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide?
(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide has a molecular weight of 308.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide is sourced from PubChem (CID 110007312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).