2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide

C17H18N2O4 — CID 108998484

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4/c1-21-14-5-3-2-4-12(14)9-19-17(20)10-18-13-6-7-15-16(8-13)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyDEFGIISTOOFKBI-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.15
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 108998484) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID108998484
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4/c1-21-14-5-3-2-4-12(14)9-19-17(20)10-18-13-6-7-15-16(8-13)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20)
InChIKeyDEFGIISTOOFKBI-UHFFFAOYSA-N
XLogP2.15
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962983
2-anilino-N-[(2-methoxyphenyl)methyl]acetamide
CID 60646954
N-(1,3-benzodioxol-5-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022229
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2243415
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022230
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584348
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
2-(tert-butylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78907392
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide (CID 108998484) is 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is DEFGIISTOOFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-14-5-3-2-4-12(14)9-19-17(20)10-18-13-6-7-15-16(8-13)23-11-22-15/h2-8,18H,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 314.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 108998484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).