3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid

C24H25NO5 — CID 10250817

IUPAC3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccccc1CN(Cc1cccc(OC)c1OC)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H25NO5/c1-28-21-12-5-4-8-18(21)15-25(20-11-6-9-17(14-20)24(26)27)16-19-10-7-13-22(29-2)23(19)30-3/h4-14H,15-16H2,1-3H3,(H,26,27)
InChIKeyNJNWEVJIUTZYMQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.62
Rot. Bonds9

About 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid

3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid (PubChem CID 10250817) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
PubChem CID10250817
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccccc1CN(Cc1cccc(OC)c1OC)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H25NO5/c1-28-21-12-5-4-8-18(21)15-25(20-11-6-9-17(14-20)24(26)27)16-19-10-7-13-22(29-2)23(19)30-3/h4-14H,15-16H2,1-3H3,(H,26,27)
InChIKeyNJNWEVJIUTZYMQ-UHFFFAOYSA-N
XLogP4.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methoxybenzoic acid
CID 10387690
N-[(2,3-dimethoxyphenyl)methyl]-3-(dimethylamino)-N-methylsulfonylbenzamide
CID 3684406
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
3-(dimethylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 47078427
N-acetyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 91715642
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
3-[(2,3-dimethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 70706683
N'-hydroxy-3-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 76979496
N-[(2,3-dimethoxyphenyl)methyl]-3-(ethylsulfamoyl)-N-methylbenzamide
CID 36544729
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 62735211

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid (CID 10250817) is 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid is COc1ccccc1CN(Cc1cccc(OC)c1OC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is NJNWEVJIUTZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-28-21-12-5-4-8-18(21)15-25(20-11-6-9-17(14-20)24(26)27)16-19-10-7-13-22(29-2)23(19)30-3/h4-14H,15-16H2,1-3H3,(H,26,27).
What are the key properties of 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid?
3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 10250817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).