2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid

C19H26N2O3 — CID 42829519

IUPAC2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C(C)C(C)C)c1
InChIInChI=1S/C19H26N2O3/c1-12(2)15(5)21(9-16-8-13(3)6-7-14(16)4)10-18-20-17(11-24-18)19(22)23/h6-8,11-12,15H,9-10H2,1-5H3,(H,22,23)
InChIKeyLHZTWTFUVGUXCU-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.04
Rot. Bonds7

About 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 42829519) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID42829519
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C(C)C(C)C)c1
InChIInChI=1S/C19H26N2O3/c1-12(2)15(5)21(9-16-8-13(3)6-7-14(16)4)10-18-20-17(11-24-18)19(22)23/h6-8,11-12,15H,9-10H2,1-5H3,(H,22,23)
InChIKeyLHZTWTFUVGUXCU-UHFFFAOYSA-N
XLogP4.04
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463
N-[(2R)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98754384
2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 93155518
2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 93155511
2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712390
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 46001122
[2-[[(2,5-dimethylphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 93157084
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 46001116
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 42829519) is 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C(C)C(C)C)c1.
What is the InChIKey of 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is LHZTWTFUVGUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12(2)15(5)21(9-16-8-13(3)6-7-14(16)4)10-18-20-17(11-24-18)19(22)23/h6-8,11-12,15H,9-10H2,1-5H3,(H,22,23).
What are the key properties of 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 42829519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).