N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide

C20H22N2O7 — CID 90613623

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
SMILESCOc1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H22N2O7/c1-26-15-5-3-12(9-17(15)27-2)14(23)11-21-19(24)20(25)22-13-4-6-16-18(10-13)29-8-7-28-16/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyNFJMCSZVKOTEMP-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.26
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide (PubChem CID 90613623) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
PubChem CID90613623
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
SMILESCOc1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H22N2O7/c1-26-15-5-3-12(9-17(15)27-2)14(23)11-21-19(24)20(25)22-13-4-6-16-18(10-13)29-8-7-28-16/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyNFJMCSZVKOTEMP-UHFFFAOYSA-N
XLogP1.26
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613622
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(3-methoxyphenyl)oxamide
CID 90613593
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 129373779
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(4-ethoxyphenyl)oxamide
CID 90613607
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355
N'-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 124892004
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]oxamide
CID 90598239
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(2-methoxyphenyl)oxamide
CID 90613594
N'-tert-butyl-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 72717745
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide (CID 90613623) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide is COc1ccc(C(O)CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide?
The InChIKey is NFJMCSZVKOTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-26-15-5-3-12(9-17(15)27-2)14(23)11-21-19(24)20(25)22-13-4-6-16-18(10-13)29-8-7-28-16/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide has a molecular weight of 402.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide is sourced from PubChem (CID 90613623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).