4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid

C20H24N2O2S — CID 122029757

IUPAC4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
SMILESCc1c(CN2CCSCC2)cccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O2S/c1-15-18(14-22-9-11-25-12-10-22)3-2-4-19(15)21-13-16-5-7-17(8-6-16)20(23)24/h2-8,21H,9-14H2,1H3,(H,23,24)
InChIKeyOZSSEOJSMBBFIW-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.85
Rot. Bonds6

About 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid

4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid (PubChem CID 122029757) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
PubChem CID122029757
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
SMILESCc1c(CN2CCSCC2)cccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H24N2O2S/c1-15-18(14-22-9-11-25-12-10-22)3-2-4-19(15)21-13-16-5-7-17(8-6-16)20(23)24/h2-8,21H,9-14H2,1H3,(H,23,24)
InChIKeyOZSSEOJSMBBFIW-UHFFFAOYSA-N
XLogP3.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
2-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-3-phenylpropanamide
CID 119870055
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
4-methoxy-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 119870105
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
2-(4-chlorophenoxy)-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 60604722
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
benzoic acid;N-benzyl-2,3-dimethylaniline
CID 175448548
2-(2-methylphenyl)sulfanyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 47086736

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid (CID 122029757) is 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid is Cc1c(CN2CCSCC2)cccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid?
The InChIKey is OZSSEOJSMBBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15-18(14-22-9-11-25-12-10-22)3-2-4-19(15)21-13-16-5-7-17(8-6-16)20(23)24/h2-8,21H,9-14H2,1H3,(H,23,24).
What are the key properties of 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid?
4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid has a molecular weight of 356.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).