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

C19H23ClN2O5 — CID 3051911

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride
SMILESCOc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC.Cl
InChIInChI=1S/C19H22N2O5.ClH/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;1H
InChIKeyYIHDUSNEJNQEED-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.97
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride (PubChem CID 3051911) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride
PubChem CID3051911
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride
SMILESCOc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC.Cl
InChIInChI=1S/C19H22N2O5.ClH/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;1H
InChIKeyYIHDUSNEJNQEED-UHFFFAOYSA-N
XLogP2.97
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4875126
N-(tert-Butylcarbamoyl-methyl)-N-cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 24792459
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[methanesulfonyl-(2-methoxy-phenyl)-amino]-acetamide
CID 655700
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(2-methoxyphenyl)ethanediamide
CID 2906224
2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(4-ethoxyphenyl)acetamide
CID 3245746
8-Piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-5-ol
CID 137634153
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 985723
Ro 10-4548
CID 11429930
N-(2,4-Dimethoxy-phenyl)-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 645202
N-Benzo[1,3]dioxol-5-yl-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 646711
N-(2,4-Dimethoxy-phenyl)-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 647875

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride (CID 3051911) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride is COc1cc(NCC(=O)N2CCOc3ccccc32)cc(OC)c1OC.Cl.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride?
The InChIKey is YIHDUSNEJNQEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5.ClH/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;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3,4,5-trimethoxyanilino)ethanone;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.97, 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;hydrochloride is sourced from PubChem (CID 3051911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).