3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid

C21H24N2O4 — CID 122033836

IUPAC3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
SMILESCC1CN(C(=O)c2ccc(NCc3cccc(C(=O)O)c3)cc2)CC(C)O1
InChIInChI=1S/C21H24N2O4/c1-14-12-23(13-15(2)27-14)20(24)17-6-8-19(9-7-17)22-11-16-4-3-5-18(10-16)21(25)26/h3-10,14-15,22H,11-13H2,1-2H3,(H,25,26)
InChIKeyZVSCMCPPJGLUGA-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.25
Rot. Bonds5

About 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid

3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid (PubChem CID 122033836) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
PubChem CID122033836
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
SMILESCC1CN(C(=O)c2ccc(NCc3cccc(C(=O)O)c3)cc2)CC(C)O1
InChIInChI=1S/C21H24N2O4/c1-14-12-23(13-15(2)27-14)20(24)17-6-8-19(9-7-17)22-11-16-4-3-5-18(10-16)21(25)26/h3-10,14-15,22H,11-13H2,1-2H3,(H,25,26)
InChIKeyZVSCMCPPJGLUGA-UHFFFAOYSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
(2,6-dimethylmorpholin-4-yl)-[4-(propylamino)phenyl]methanone
CID 62170653
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
methyl 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]acetate
CID 94631757
[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 159187915
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone
CID 94631749

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid (CID 122033836) is 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid is CC1CN(C(=O)c2ccc(NCc3cccc(C(=O)O)c3)cc2)CC(C)O1.
What is the InChIKey of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid?
The InChIKey is ZVSCMCPPJGLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-12-23(13-15(2)27-14)20(24)17-6-8-19(9-7-17)22-11-16-4-3-5-18(10-16)21(25)26/h3-10,14-15,22H,11-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid?
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).