N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide

C18H18N2O5 — CID 108947229

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c1-23-14-5-3-2-4-13(14)20-18(22)9-17(21)19-10-12-6-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyLWNRWFWYEDOSPV-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.07
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide (PubChem CID 108947229) 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-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
PubChem CID108947229
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c1-23-14-5-3-2-4-13(14)20-18(22)9-17(21)19-10-12-6-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyLWNRWFWYEDOSPV-UHFFFAOYSA-N
XLogP2.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108947214
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-methoxyethoxy)anilino]acetamide
CID 52758367
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide (CID 108947229) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide?
The InChIKey is LWNRWFWYEDOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-23-14-5-3-2-4-13(14)20-18(22)9-17(21)19-10-12-6-7-15-16(8-12)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide has a molecular weight of 342.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 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-methoxyphenyl)propanediamide is sourced from PubChem (CID 108947229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).