N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C19H19N3O5 — CID 119618679

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2cc3c(cc2N)OCO3)C1=O
InChIInChI=1S/C19H19N3O5/c1-11-19(24)22(14-4-2-3-5-15(14)27-11)7-6-18(23)21-13-9-17-16(8-12(13)20)25-10-26-17/h2-5,8-9,11H,6-7,10,20H2,1H3,(H,21,23)
InChIKeyLROSUDZVGXQMET-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.14
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 119618679) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID119618679
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2cc3c(cc2N)OCO3)C1=O
InChIInChI=1S/C19H19N3O5/c1-11-19(24)22(14-4-2-3-5-15(14)27-11)7-6-18(23)21-13-9-17-16(8-12(13)20)25-10-26-17/h2-5,8-9,11H,6-7,10,20H2,1H3,(H,21,23)
InChIKeyLROSUDZVGXQMET-UHFFFAOYSA-N
XLogP2.14
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
CID 16572656
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55615383
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
CID 24637345
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572641
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 119618679) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2cc3c(cc2N)OCO3)C1=O.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is LROSUDZVGXQMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11-19(24)22(14-4-2-3-5-15(14)27-11)7-6-18(23)21-13-9-17-16(8-12(13)20)25-10-26-17/h2-5,8-9,11H,6-7,10,20H2,1H3,(H,21,23).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 369.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 119618679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).