3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid

C19H23NO5 — CID 122029074

IUPAC3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESCOc1ccc(OC)c(CN(CCO)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO5/c1-24-17-6-7-18(25-2)16(11-17)13-20(8-9-21)12-14-4-3-5-15(10-14)19(22)23/h3-7,10-11,21H,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyVETVAQRSJUTBAS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.40
Rot. Bonds9

About 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid

3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid (PubChem CID 122029074) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid
PubChem CID122029074
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESCOc1ccc(OC)c(CN(CCO)Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H23NO5/c1-24-17-6-7-18(25-2)16(11-17)13-20(8-9-21)12-14-4-3-5-15(10-14)19(22)23/h3-7,10-11,21H,8-9,12-13H2,1-2H3,(H,22,23)
InChIKeyVETVAQRSJUTBAS-UHFFFAOYSA-N
XLogP2.40
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115613643
N-benzyl-N-[(2,5-dimethoxyphenyl)methyl]butan-1-amine
CID 2244864
2-[(2-chloro-3-pyridinyl)methyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanol
CID 111113631
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
CID 116927115
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid (CID 122029074) is 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid is COc1ccc(OC)c(CN(CCO)Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid?
The InChIKey is VETVAQRSJUTBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-17-6-7-18(25-2)16(11-17)13-20(8-9-21)12-14-4-3-5-15(10-14)19(22)23/h3-7,10-11,21H,8-9,12-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid?
3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).