2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid

C21H24N2O7 — CID 18774706

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O3.C2H2O4/c1-14(19(22)21(2)12-15-6-4-3-5-7-15)20-11-16-8-9-17-18(10-16)24-13-23-17;3-1(4)2(5)6/h3-10,14,20H,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBGNSFIICMQMLFZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.71
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid (PubChem CID 18774706) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
PubChem CID18774706
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O3.C2H2O4/c1-14(19(22)21(2)12-15-6-4-3-5-7-15)20-11-16-8-9-17-18(10-16)24-13-23-17;3-1(4)2(5)6/h3-10,14,20H,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBGNSFIICMQMLFZ-UHFFFAOYSA-N
XLogP1.71
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324218
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid (CID 18774706) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid is CC(NCc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid?
The InChIKey is BGNSFIICMQMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C2H2O4/c1-14(19(22)21(2)12-15-6-4-3-5-7-15)20-11-16-8-9-17-18(10-16)24-13-23-17;3-1(4)2(5)6/h3-10,14,20H,11-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid?
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid has a molecular weight of 416.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid is sourced from PubChem (CID 18774706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).