(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide

C16H21FN2O3 — CID 110008237

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

About (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide

(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide (PubChem CID 110008237) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide
PubChem CID110008237
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide
SMILESCC(C)CC(CO)NC(=O)/C=C/C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O3/c1-11(2)9-14(10-20)19-16(22)8-7-15(21)18-13-5-3-12(17)4-6-13/h3-8,11,14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)/b8-7+
InChIKeyGODWWKAWOAHZQF-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-(4-hydroxy-2-methylpentyl)but-2-enediamide
CID 110007312
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
(E)-3-(4-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175849
1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-pyridin-4-ylurea
CID 95629506
N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 61246342
N-(2,4-difluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)oxamide
CID 111798025
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide
CID 101481663
3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
1-(4-fluorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376612
2-[(4-fluorophenyl)sulfonylamino]-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbutanamide
CID 22221660

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide?
The IUPAC name of (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide (CID 110008237) is (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide.
What is the SMILES notation for (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide?
The canonical SMILES for (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide is CC(C)CC(CO)NC(=O)/C=C/C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide?
The InChIKey is GODWWKAWOAHZQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(2)9-14(10-20)19-16(22)8-7-15(21)18-13-5-3-12(17)4-6-13/h3-8,11,14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)/b8-7+.
What are the key properties of (E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide?
(E)-N-(4-fluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)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'-(1-hydroxy-4-methylpentan-2-yl)but-2-enediamide is sourced from PubChem (CID 110008237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).