3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid

C22H21NO3 — CID 11725248

IUPAC3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H21NO3/c1-26-21-12-10-18(11-13-21)16-23(15-17-6-3-2-4-7-17)20-9-5-8-19(14-20)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyWSJHGIDXGSDRJD-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.60
Rot. Bonds7

About 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid

3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid (PubChem CID 11725248) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
PubChem CID11725248
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H21NO3/c1-26-21-12-10-18(11-13-21)16-23(15-17-6-3-2-4-7-17)20-9-5-8-19(14-20)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyWSJHGIDXGSDRJD-UHFFFAOYSA-N
XLogP4.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
3-[(2,3-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]amino]benzoic acid
CID 10250817
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-[[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]methyl]benzamide
CID 12031517
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid
CID 122610522
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 59836606

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The IUPAC name of 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid (CID 11725248) is 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid is COc1ccc(CN(Cc2ccccc2)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is WSJHGIDXGSDRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-26-21-12-10-18(11-13-21)16-23(15-17-6-3-2-4-7-17)20-9-5-8-19(14-20)22(24)25/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 11725248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).