2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid

C19H20N2O4 — CID 12816932

IUPAC2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccccc1C(=O)O)OCO2
InChIInChI=1S/C19H20N2O4/c1-21(2)8-7-13-9-17-18(25-12-24-17)10-16(13)20-11-14-5-3-4-6-15(14)19(22)23/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23)/b20-11+
InChIKeyNZPRYXHUYJAJSA-RGVLZGJSSA-N
MW340.38 g/mol
LogP2.97
Rot. Bonds6

About 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid

2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid (PubChem CID 12816932) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid
PubChem CID12816932
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid
SMILESCN(C)CCc1cc2c(cc1/N=C/c1ccccc1C(=O)O)OCO2
InChIInChI=1S/C19H20N2O4/c1-21(2)8-7-13-9-17-18(25-12-24-17)10-16(13)20-11-14-5-3-4-6-15(14)19(22)23/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23)/b20-11+
InChIKeyNZPRYXHUYJAJSA-RGVLZGJSSA-N
XLogP2.97
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(5-bromothiophen-2-yl)methylideneamino]-1,3-benzodioxol-5-yl]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24834947
N,N-dimethyl-2-[6-[(1-oxidopyridin-1-ium-3-yl)iminomethyl]-1,3-benzodioxol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 24834961
2-[(E)-[aminomethyl(methyl)hydrazinylidene]methyl]benzoic acid
CID 175404290
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-[(2,3-difluorophenyl)methylideneamino]benzoic acid
CID 23333881
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-hydroxy-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126114890
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid (CID 12816932) is 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid is CN(C)CCc1cc2c(cc1/N=C/c1ccccc1C(=O)O)OCO2.
What is the InChIKey of 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid?
The InChIKey is NZPRYXHUYJAJSA-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-21(2)8-7-13-9-17-18(25-12-24-17)10-16(13)20-11-14-5-3-4-6-15(14)19(22)23/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,23)/b20-11+.
What are the key properties of 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid?
2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 12816932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).