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

C17H20N2O3 — CID 24712390

IUPAC2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C2CC2)c1
InChIInChI=1S/C17H20N2O3/c1-11-3-4-12(2)13(7-11)8-19(14-5-6-14)9-16-18-15(10-22-16)17(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyVGXGRPNYEOTRNB-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.15
Rot. Bonds6

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

2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 24712390) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID24712390
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C2CC2)c1
InChIInChI=1S/C17H20N2O3/c1-11-3-4-12(2)13(7-11)8-19(14-5-6-14)9-16-18-15(10-22-16)17(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyVGXGRPNYEOTRNB-UHFFFAOYSA-N
XLogP3.15
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834595
2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
2-[[(4-chlorophenyl)methyl-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42798819
2-[[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712388
2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712750
N-benzyl-2-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42834478
2-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42834643
[2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46001316
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
[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
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 24712390) is 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(C)c(CN(Cc2nc(C(=O)O)co2)C2CC2)c1.
What is the InChIKey of 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is VGXGRPNYEOTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-3-4-12(2)13(7-11)8-19(14-5-6-14)9-16-18-15(10-22-16)17(20)21/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 24712390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).