N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide

C17H14ClFN2O4 — CID 86996452

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H14ClFN2O4/c18-11-2-3-13(12(19)8-11)21-17(23)16(22)20-6-5-10-1-4-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23)
InChIKeyFNWOEIICOXUVHC-UHFFFAOYSA-N
MW364.76 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide (PubChem CID 86996452) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
PubChem CID86996452
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H14ClFN2O4/c18-11-2-3-13(12(19)8-11)21-17(23)16(22)20-6-5-10-1-4-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23)
InChIKeyFNWOEIICOXUVHC-UHFFFAOYSA-N
XLogP2.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
CID 113217420
N'-(4-chloro-2-fluorophenyl)-N-(2-phenylethyl)oxamide
CID 44999528
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-difluorophenyl)oxamide
CID 7541504
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N'-(2,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7292792
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16574669

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide (CID 86996452) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide is O=C(NCCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide?
The InChIKey is FNWOEIICOXUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c18-11-2-3-13(12(19)8-11)21-17(23)16(22)20-6-5-10-1-4-14-15(7-10)25-9-24-14/h1-4,7-8H,5-6,9H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide has a molecular weight of 364.76 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide is sourced from PubChem (CID 86996452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).