N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide

C18H18N2O4 — CID 2290813

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
SMILESCCc1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-2-12-3-5-13(6-4-12)10-19-17(21)18(22)20-14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyVXHASXFZJFKIDJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.23
Rot. Bonds4

About N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide (PubChem CID 2290813) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
PubChem CID2290813
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
SMILESCCc1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-2-12-3-5-13(6-4-12)10-19-17(21)18(22)20-14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyVXHASXFZJFKIDJ-UHFFFAOYSA-N
XLogP2.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.23
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

1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
CID 5305801
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide (CID 2290813) is N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide is CCc1ccc(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide?
The InChIKey is VXHASXFZJFKIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-12-3-5-13(6-4-12)10-19-17(21)18(22)20-14-7-8-15-16(9-14)24-11-23-15/h3-9H,2,10-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide has a molecular weight of 326.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide is sourced from PubChem (CID 2290813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).