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

C22H26N2O4 — CID 122030703

IUPAC3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC1CN(C(=O)c2ccc(CNCc3cccc(C(=O)O)c3)cc2)CC(C)O1
InChIInChI=1S/C22H26N2O4/c1-15-13-24(14-16(2)28-15)21(25)19-8-6-17(7-9-19)11-23-12-18-4-3-5-20(10-18)22(26)27/h3-10,15-16,23H,11-14H2,1-2H3,(H,26,27)
InChIKeyZUAMNNRIQOQMPR-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.92
Rot. Bonds6

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

3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030703) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122030703
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
SMILESCC1CN(C(=O)c2ccc(CNCc3cccc(C(=O)O)c3)cc2)CC(C)O1
InChIInChI=1S/C22H26N2O4/c1-15-13-24(14-16(2)28-15)21(25)19-8-6-17(7-9-19)11-23-12-18-4-3-5-20(10-18)22(26)27/h3-10,15-16,23H,11-14H2,1-2H3,(H,26,27)
InChIKeyZUAMNNRIQOQMPR-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033836
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
CID 122055437
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 47985084
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[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
N-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5-[[(3-phenoxyphenyl)methylamino]methyl]phenyl]acetamide
CID 26348511
(2,6-dimethylmorpholin-4-yl)-[4-[[(1-methylbenzimidazol-2-yl)methylamino]methyl]phenyl]methanone
CID 119110424
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119752607

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid (CID 122030703) is 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid is CC1CN(C(=O)c2ccc(CNCc3cccc(C(=O)O)c3)cc2)CC(C)O1.
What is the InChIKey of 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is ZUAMNNRIQOQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-13-24(14-16(2)28-15)21(25)19-8-6-17(7-9-19)11-23-12-18-4-3-5-20(10-18)22(26)27/h3-10,15-16,23H,11-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid?
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.92, 6 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)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).