N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide

C18H18N2O4 — CID 2265965

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H18N2O4/c1-11-4-3-5-14(12(11)2)20-18(22)17(21)19-9-13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJHSUGGVVTBERGK-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.29
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide (PubChem CID 2265965) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide
PubChem CID2265965
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H18N2O4/c1-11-4-3-5-14(12(11)2)20-18(22)17(21)19-9-13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJHSUGGVVTBERGK-UHFFFAOYSA-N
XLogP2.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.29
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

2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino)-N-(4-fluorophenyl)acetamide (34a)
CID 86766181
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134149355
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
4-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-1-methyl-3-nitroquinolin-2(1H)-one
CID 3619198

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide (CID 2265965) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide?
The InChIKey is JHSUGGVVTBERGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-4-3-5-14(12(11)2)20-18(22)17(21)19-9-13-6-7-15-16(8-13)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide has a molecular weight of 326.35 g/mol, XLogP of 2.29, 3 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-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide is sourced from PubChem (CID 2265965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).