N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H18N2O5 — CID 18143465

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c1-12(13-6-7-16-17(8-13)26-11-25-16)20-18(22)9-21-14-4-2-3-5-15(14)24-10-19(21)23/h2-8,12H,9-11H2,1H3,(H,20,22)
InChIKeyZXAQZASSUHSPOV-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.02
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 18143465) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID18143465
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c1-12(13-6-7-16-17(8-13)26-11-25-16)20-18(22)9-21-14-4-2-3-5-15(14)24-10-19(21)23/h2-8,12H,9-11H2,1H3,(H,20,22)
InChIKeyZXAQZASSUHSPOV-UHFFFAOYSA-N
XLogP2.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921311
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 42892637
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 8686076
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7610694
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 8704583

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 18143465) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(NC(=O)CN1C(=O)COc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ZXAQZASSUHSPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(13-6-7-16-17(8-13)26-11-25-16)20-18(22)9-21-14-4-2-3-5-15(14)24-10-19(21)23/h2-8,12H,9-11H2,1H3,(H,20,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 354.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 18143465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).