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

C23H23NO7 — CID 126468857

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H21NO3.C2H2O4/c1-23-19-9-7-16(17-4-2-3-5-18(17)19)13-22-11-10-15-6-8-20-21(12-15)25-14-24-20;3-1(4)2(5)6/h2-9,12,22H,10-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyCVKOFBLFLJMORL-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.07
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid (PubChem CID 126468857) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
PubChem CID126468857
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H21NO3.C2H2O4/c1-23-19-9-7-16(17-4-2-3-5-18(17)19)13-22-11-10-15-6-8-20-21(12-15)25-14-24-20;3-1(4)2(5)6/h2-9,12,22H,10-11,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyCVKOFBLFLJMORL-UHFFFAOYSA-N
XLogP3.07
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
CID 17367399
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-methoxynaphthalen-1-yl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 28957740
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2054432
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid (CID 126468857) is 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid is COc1ccc(CNCCc2ccc3c(c2)OCO3)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid?
The InChIKey is CVKOFBLFLJMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3.C2H2O4/c1-23-19-9-7-16(17-4-2-3-5-18(17)19)13-22-11-10-15-6-8-20-21(12-15)25-14-24-20;3-1(4)2(5)6/h2-9,12,22H,10-11,13-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid?
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid has a molecular weight of 425.44 g/mol, XLogP of 3.07, 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-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 126468857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).