1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

C20H22N2O6 — CID 10110663

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C20H22N2O6/c1-25-8-7-21-20(24)15-10-14(4-6-16(15)26-2)19(23)22-11-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUPMPCHRDXUXBMU-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.73
Rot. Bonds8

About 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 10110663) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
PubChem CID10110663
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C20H22N2O6/c1-25-8-7-21-20(24)15-10-14(4-6-16(15)26-2)19(23)22-11-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUPMPCHRDXUXBMU-UHFFFAOYSA-N
XLogP1.73
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxy-3-(2-methoxyethylsulfamoyl)benzamide
CID 24543766
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
CID 17472841
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (CID 10110663) is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is COCCNC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The InChIKey is UPMPCHRDXUXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-25-8-7-21-20(24)15-10-14(4-6-16(15)26-2)19(23)22-11-13-3-5-17-18(9-13)28-12-27-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 386.40 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 10110663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).