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

C22H21NO7 — CID 17367399

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H19NO3.C2H2O4/c1-22-18-9-7-15(16-4-2-3-5-17(16)18)12-21-11-14-6-8-19-20(10-14)24-13-23-19;3-1(4)2(5)6/h2-10,21H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRGVDYNABFGNEME-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.02
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid (PubChem CID 17367399) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
PubChem CID17367399
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C20H19NO3.C2H2O4/c1-22-18-9-7-15(16-4-2-3-5-17(16)18)12-21-11-14-6-8-19-20(10-14)24-13-23-19;3-1(4)2(5)6/h2-10,21H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyRGVDYNABFGNEME-UHFFFAOYSA-N
XLogP3.02
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.02
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

2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid (CID 17367399) is 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid is COc1ccc(CNCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid?
The InChIKey is RGVDYNABFGNEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C2H2O4/c1-22-18-9-7-15(16-4-2-3-5-17(16)18)12-21-11-14-6-8-19-20(10-14)24-13-23-19;3-1(4)2(5)6/h2-10,21H,11-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid?
1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid has a molecular weight of 411.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 17367399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).