N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C18H18N2O4 — CID 95996099

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCN1c2ccccc2OC[C@@H]1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20-13(10-22-15-5-3-2-4-14(15)20)9-18(21)19-12-6-7-16-17(8-12)24-11-23-16/h2-8,13H,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyLBNYZRREAVAVOT-ZDUSSCGKSA-N
MW326.35 g/mol
LogP2.64
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 95996099) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID95996099
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCN1c2ccccc2OC[C@@H]1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20-13(10-22-15-5-3-2-4-14(15)20)9-18(21)19-12-6-7-16-17(8-12)24-11-23-16/h2-8,13H,9-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyLBNYZRREAVAVOT-ZDUSSCGKSA-N
XLogP2.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53013642
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 127347117
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509749

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 95996099) is N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is CN1c2ccccc2OC[C@@H]1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is LBNYZRREAVAVOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20-13(10-22-15-5-3-2-4-14(15)20)9-18(21)19-12-6-7-16-17(8-12)24-11-23-16/h2-8,13H,9-11H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 326.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 95996099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).