N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide

C16H19ClFN3O2 — CID 89065894

IUPACN'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide
SMILESC=C(C)/C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)=C(/C)NC
InChIInChI=1S/C16H19ClFN3O2/c1-9(2)12(10(3)19-4)8-20-15(22)16(23)21-11-5-6-13(17)14(18)7-11/h5-7,19H,1,8H2,2-4H3,(H,20,22)(H,21,23)/b12-10-
InChIKeyGIOSRKIRGIOWPK-BENRWUELSA-N
MW339.80 g/mol
LogP2.60
Rot. Bonds5

About N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide

N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide (PubChem CID 89065894) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide
PubChem CID89065894
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC NameN'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide
SMILESC=C(C)/C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)=C(/C)NC
InChIInChI=1S/C16H19ClFN3O2/c1-9(2)12(10(3)19-4)8-20-15(22)16(23)21-11-5-6-13(17)14(18)7-11/h5-7,19H,1,8H2,2-4H3,(H,20,22)(H,21,23)/b12-10-
InChIKeyGIOSRKIRGIOWPK-BENRWUELSA-N
XLogP2.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N'-(4-chloro-3-fluorophenyl)oxamide
CID 54955496
N'-(4-chloro-3-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]oxamide
CID 46199606
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N'-(4-chloro-3-fluorophenyl)-N-(2-hydroxy-3-methylpentyl)oxamide
CID 111121499
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
CID 70665556
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
N-(4-chloro-3-fluorophenyl)-N'-(4-hydroxy-3-methylbutan-2-yl)oxamide
CID 111798976
N'-(4-chloro-3-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]oxamide
CID 111490898
2-(butan-2-ylamino)-N-(4-chloro-3-fluorophenyl)acetamide
CID 54924903
N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 46199291

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide?
The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide (CID 89065894) is N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide.
What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide?
The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide is C=C(C)/C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)=C(/C)NC.
What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide?
The InChIKey is GIOSRKIRGIOWPK-BENRWUELSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-9(2)12(10(3)19-4)8-20-15(22)16(23)21-11-5-6-13(17)14(18)7-11/h5-7,19H,1,8H2,2-4H3,(H,20,22)(H,21,23)/b12-10-.
What are the key properties of N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide?
N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide has a molecular weight of 339.80 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide is sourced from PubChem (CID 89065894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).