1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid

C20H23NO9 — CID 24747123

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C18H21NO5.C2H2O4/c1-20-15-7-5-13(17(21-2)18(15)22-3)10-19-9-12-4-6-14-16(8-12)24-11-23-14;3-1(4)2(5)6/h4-8,19H,9-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDIISTSWIAKOGAL-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.89
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid

1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid (PubChem CID 24747123) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid
PubChem CID24747123
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C18H21NO5.C2H2O4/c1-20-15-7-5-13(17(21-2)18(15)22-3)10-19-9-12-4-6-14-16(8-12)24-11-23-14;3-1(4)2(5)6/h4-8,19H,9-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDIISTSWIAKOGAL-UHFFFAOYSA-N
XLogP1.89
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid (CID 24747123) is 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid is COc1ccc(CNCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid?
The InChIKey is DIISTSWIAKOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5.C2H2O4/c1-20-15-7-5-13(17(21-2)18(15)22-3)10-19-9-12-4-6-14-16(8-12)24-11-23-14;3-1(4)2(5)6/h4-8,19H,9-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid?
1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid has a molecular weight of 421.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 24747123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).