4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

C22H19N3O6 — CID 142780772

IUPAC4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ccc(Oc4ccnc(C(=O)O)c4)cc3o2)cc1OC
InChIInChI=1S/C22H19N3O6/c1-28-18-6-3-13(9-20(18)29-2)12-24-22-25-16-5-4-14(11-19(16)31-22)30-15-7-8-23-17(10-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOEETVQFIFGIPQT-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.34
Rot. Bonds8

About 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (PubChem CID 142780772) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
PubChem CID142780772
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ccc(Oc4ccnc(C(=O)O)c4)cc3o2)cc1OC
InChIInChI=1S/C22H19N3O6/c1-28-18-6-3-13(9-20(18)29-2)12-24-22-25-16-5-4-14(11-19(16)31-22)30-15-7-8-23-17(10-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOEETVQFIFGIPQT-UHFFFAOYSA-N
XLogP4.34
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 142780795
4-[[2-[(4-chlorophenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 141187575
4-[[2-(benzylamino)-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;methanol
CID 143564411
4-[[2-(cyclopentylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 142780749
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 142780773
1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide
CID 159225657
4-[[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 24822064
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboximidamide
CID 89325818
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (CID 142780772) is 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is COc1ccc(CNc2nc3ccc(Oc4ccnc(C(=O)O)c4)cc3o2)cc1OC.
What is the InChIKey of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The InChIKey is OEETVQFIFGIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-18-6-3-13(9-20(18)29-2)12-24-22-25-16-5-4-14(11-19(16)31-22)30-15-7-8-23-17(10-15)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 142780772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).