[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

C19H18N2O4 — CID 23887995

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)c1
InChIInChI=1S/C19H18N2O4/c1-11-4-5-12(2)16(8-11)21-18(22)13(3)25-19(23)14-6-7-15-17(9-14)24-10-20-15/h4-10,13H,1-3H3,(H,21,22)
InChIKeyQUSNQGAIQHVEHH-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.63
Rot. Bonds4

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23887995) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23887995
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)c1
InChIInChI=1S/C19H18N2O4/c1-11-4-5-12(2)16(8-11)21-18(22)13(3)25-19(23)14-6-7-15-17(9-14)24-10-20-15/h4-10,13H,1-3H3,(H,21,22)
InChIKeyQUSNQGAIQHVEHH-UHFFFAOYSA-N
XLogP3.63
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23972068
[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916140
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46514148

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23887995) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is QUSNQGAIQHVEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-4-5-12(2)16(8-11)21-18(22)13(3)25-19(23)14-6-7-15-17(9-14)24-10-20-15/h4-10,13H,1-3H3,(H,21,22).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).