tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C21H26N2O3 — CID 59261296

IUPACtert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCN(c1ccccc1)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C21H26N2O3/c1-5-22(16-9-7-6-8-10-16)17-11-12-19-18(15-17)23(13-14-25-19)20(24)26-21(2,3)4/h6-12,15H,5,13-14H2,1-4H3
InChIKeyNLLPSZLVDFQXQL-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 59261296) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID59261296
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCN(c1ccccc1)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C21H26N2O3/c1-5-22(16-9-7-6-8-10-16)17-11-12-19-18(15-17)23(13-14-25-19)20(24)26-21(2,3)4/h6-12,15H,5,13-14H2,1-4H3
InChIKeyNLLPSZLVDFQXQL-UHFFFAOYSA-N
XLogP4.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 59261296) is tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCN(c1ccccc1)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is NLLPSZLVDFQXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-22(16-9-7-6-8-10-16)17-11-12-19-18(15-17)23(13-14-25-19)20(24)26-21(2,3)4/h6-12,15H,5,13-14H2,1-4H3.
What are the key properties of tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59261296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).