N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid

C21H22N2O8 — CID 17401843

IUPACN-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
SMILESCC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20N2O4.C2H2O4/c1-13(22)15-4-6-16(7-5-15)20-19(23)11-21(2)10-14-3-8-17-18(9-14)25-12-24-17;3-1(4)2(5)6/h3-9H,10-12H2,1-2H3,(H,20,23);(H,3,4)(H,5,6)
InChIKeyDTMSGNCGUUTWFD-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.84
Rot. Bonds6

About N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid

N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid (PubChem CID 17401843) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
PubChem CID17401843
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC NameN-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
SMILESCC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20N2O4.C2H2O4/c1-13(22)15-4-6-16(7-5-15)20-19(23)11-21(2)10-14-3-8-17-18(9-14)25-12-24-17;3-1(4)2(5)6/h3-9H,10-12H2,1-2H3,(H,20,23);(H,3,4)(H,5,6)
InChIKeyDTMSGNCGUUTWFD-UHFFFAOYSA-N
XLogP1.84
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.84
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-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 8746165
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8747426
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 31379973
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-benzylphenyl)acetamide
CID 8746784
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid?
The IUPAC name of N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid (CID 17401843) is N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid.
What is the SMILES notation for N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid?
The canonical SMILES for N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid is CC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid?
The InChIKey is DTMSGNCGUUTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C2H2O4/c1-13(22)15-4-6-16(7-5-15)20-19(23)11-21(2)10-14-3-8-17-18(9-14)25-12-24-17;3-1(4)2(5)6/h3-9H,10-12H2,1-2H3,(H,20,23);(H,3,4)(H,5,6).
What are the key properties of N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid?
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid has a molecular weight of 430.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid is sourced from PubChem (CID 17401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).