3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid

C23H23NO5 — CID 166380700

IUPAC3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(OC)cc(Oc2ccc(CNCc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C23H23NO5/c1-27-20-11-21(28-2)13-22(12-20)29-19-8-6-16(7-9-19)14-24-15-17-4-3-5-18(10-17)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyOCLTURCKERCEGH-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.48
Rot. Bonds9

About 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid

3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid (PubChem CID 166380700) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
PubChem CID166380700
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(OC)cc(Oc2ccc(CNCc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C23H23NO5/c1-27-20-11-21(28-2)13-22(12-20)29-19-8-6-16(7-9-19)14-24-15-17-4-3-5-18(10-17)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyOCLTURCKERCEGH-UHFFFAOYSA-N
XLogP4.48
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
2-[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]-N-propan-2-ylacetamide
CID 48634166
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
CID 122031051
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid (CID 166380700) is 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid is COc1cc(OC)cc(Oc2ccc(CNCc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is OCLTURCKERCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-27-20-11-21(28-2)13-22(12-20)29-19-8-6-16(7-9-19)14-24-15-17-4-3-5-18(10-17)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid?
3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 166380700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).