3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid

C18H21NO3S — CID 122028876

IUPAC3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCOc1cc(CN(C)Cc2cccc(C(=O)O)c2)ccc1SC
InChIInChI=1S/C18H21NO3S/c1-19(11-13-5-4-6-15(9-13)18(20)21)12-14-7-8-17(23-3)16(10-14)22-2/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyCIOZCOYHFMJOGV-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.75
Rot. Bonds7

About 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid

3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 122028876) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID122028876
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCOc1cc(CN(C)Cc2cccc(C(=O)O)c2)ccc1SC
InChIInChI=1S/C18H21NO3S/c1-19(11-13-5-4-6-15(9-13)18(20)21)12-14-7-8-17(23-3)16(10-14)22-2/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyCIOZCOYHFMJOGV-UHFFFAOYSA-N
XLogP3.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methyl-2-phenylpropanamide;hydrochloride
CID 120590856
4-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzamide
CID 60605651
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 122033092
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 95278906
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid (CID 122028876) is 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid is COc1cc(CN(C)Cc2cccc(C(=O)O)c2)ccc1SC.
What is the InChIKey of 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is CIOZCOYHFMJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-19(11-13-5-4-6-15(9-13)18(20)21)12-14-7-8-17(23-3)16(10-14)22-2/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid?
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122028876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).