N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide

C18H18N2O5 — CID 108502994

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
SMILESO=C(NCCc1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-14-4-1-12(2-5-14)7-8-19-17(22)18(23)20-10-13-3-6-15-16(9-13)25-11-24-15/h1-6,9,21H,7-8,10-11H2,(H,19,22)(H,20,23)
InChIKeyHUIDWLHELYFPBO-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.10
Rot. Bonds5

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide (PubChem CID 108502994) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
PubChem CID108502994
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
SMILESO=C(NCCc1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-14-4-1-12(2-5-14)7-8-19-17(22)18(23)20-10-13-3-6-15-16(9-13)25-11-24-15/h1-6,9,21H,7-8,10-11H2,(H,19,22)(H,20,23)
InChIKeyHUIDWLHELYFPBO-UHFFFAOYSA-N
XLogP1.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N,N'-bis(1,3-benzodioxol-5-yl)butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]butanediamide;N,N'-bis[2-(1,3-benzodioxol-5-yl)ethyl]oxamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)butanediamide;N,N'-bis(1,3-benzodioxol-5-ylmethyl)oxamide;N,N'-bis(1,3-benzodioxol-5-yl)oxamide
CID 159917203
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
CID 166184902
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-(1-benzofuran-2-yl)propyl]oxamide
CID 119103420
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
CID 86996452
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide (CID 108502994) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide is O=C(NCCc1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide?
The InChIKey is HUIDWLHELYFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-14-4-1-12(2-5-14)7-8-19-17(22)18(23)20-10-13-3-6-15-16(9-13)25-11-24-15/h1-6,9,21H,7-8,10-11H2,(H,19,22)(H,20,23).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide has a molecular weight of 342.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide is sourced from PubChem (CID 108502994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).