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

C18H16N2O5 — CID 2989792

IUPACN'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
SMILESCC(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)13-3-2-4-14(8-13)20-18(23)17(22)19-9-12-5-6-15-16(7-12)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyMHIDJKFMROPOOR-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.87
Rot. Bonds4

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

N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide (PubChem CID 2989792) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
PubChem CID2989792
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC NameN'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
SMILESCC(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)13-3-2-4-14(8-13)20-18(23)17(22)19-9-12-5-6-15-16(7-12)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyMHIDJKFMROPOOR-UHFFFAOYSA-N
XLogP1.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
CID 51043237
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N'-(3-acetylphenyl)-N-[(3-methylphenyl)methyl]oxamide
CID 108984777
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004

Frequently Asked Questions

What is the IUPAC name of N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide?
The IUPAC name of N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide (CID 2989792) is N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide.
What is the SMILES notation for N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide?
The canonical SMILES for N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide is CC(=O)c1cccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide?
The InChIKey is MHIDJKFMROPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11(21)13-3-2-4-14(8-13)20-18(23)17(22)19-9-12-5-6-15-16(7-12)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide?
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide has a molecular weight of 340.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide is sourced from PubChem (CID 2989792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).