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

C17H20N2O4 — CID 24712750

IUPAC2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCCOc1ccc(CN(Cc2nc(C(=O)O)co2)C2CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-22-14-7-3-12(4-8-14)9-19(13-5-6-13)10-16-18-15(11-23-16)17(20)21/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyOIRILVAFRXLRAK-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.94
Rot. Bonds8

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

2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 24712750) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID24712750
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCCOc1ccc(CN(Cc2nc(C(=O)O)co2)C2CC2)cc1
InChIInChI=1S/C17H20N2O4/c1-2-22-14-7-3-12(4-8-14)9-19(13-5-6-13)10-16-18-15(11-23-16)17(20)21/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyOIRILVAFRXLRAK-UHFFFAOYSA-N
XLogP2.94
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834539
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]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834535
N-benzyl-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834503
2-[(4-ethoxyphenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 95469386
N-benzyl-2-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42834478
2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712390
N-[(2S)-butan-2-yl]-2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93158009
[2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42834561
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129423450

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 24712750) is 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is CCOc1ccc(CN(Cc2nc(C(=O)O)co2)C2CC2)cc1.
What is the InChIKey of 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is OIRILVAFRXLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-22-14-7-3-12(4-8-14)9-19(13-5-6-13)10-16-18-15(11-23-16)17(20)21/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 24712750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).