2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid

C22H24N2O5 — CID 46146150

IUPAC2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCOc1cccc(CN(Cc2nc(C(=O)O)co2)C(C)c2ccccc2)c1OC
InChIInChI=1S/C22H24N2O5/c1-15(16-8-5-4-6-9-16)24(13-20-23-18(14-29-20)22(25)26)12-17-10-7-11-19(27-2)21(17)28-3/h4-11,14-15H,12-13H2,1-3H3,(H,25,26)
InChIKeyAZFACSYZWBLMCA-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.15
Rot. Bonds9

About 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 46146150) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID46146150
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCOc1cccc(CN(Cc2nc(C(=O)O)co2)C(C)c2ccccc2)c1OC
InChIInChI=1S/C22H24N2O5/c1-15(16-8-5-4-6-9-16)24(13-20-23-18(14-29-20)22(25)26)12-17-10-7-11-19(27-2)21(17)28-3/h4-11,14-15H,12-13H2,1-3H3,(H,25,26)
InChIKeyAZFACSYZWBLMCA-UHFFFAOYSA-N
XLogP4.15
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833690
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42833697
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833696
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46002526
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 46002301
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 46146150) is 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid is COc1cccc(CN(Cc2nc(C(=O)O)co2)C(C)c2ccccc2)c1OC.
What is the InChIKey of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is AZFACSYZWBLMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15(16-8-5-4-6-9-16)24(13-20-23-18(14-29-20)22(25)26)12-17-10-7-11-19(27-2)21(17)28-3/h4-11,14-15H,12-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 46146150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).