1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone

C19H22N2O5 — CID 3051912

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H22N2O5/c1-23-16-10-13(11-17(24-2)19(16)25-3)20-12-18(22)21-8-9-26-15-7-5-4-6-14(15)21/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyHSHLZVXJPPTWOZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.55
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone (PubChem CID 3051912) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone
PubChem CID3051912
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C19H22N2O5/c1-23-16-10-13(11-17(24-2)19(16)25-3)20-12-18(22)21-8-9-26-15-7-5-4-6-14(15)21/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKeyHSHLZVXJPPTWOZ-UHFFFAOYSA-N
XLogP2.55
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone (CID 3051912) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone is COc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The InChIKey is HSHLZVXJPPTWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-23-16-10-13(11-17(24-2)19(16)25-3)20-12-18(22)21-8-9-26-15-7-5-4-6-14(15)21/h4-7,10-11,20H,8-9,12H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone has a molecular weight of 358.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone is sourced from PubChem (CID 3051912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).