N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C19H18N2O5 — CID 75795914

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccccc2NC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c1-11(12-7-8-15-16(9-12)25-10-24-15)20-17(22)19(2)18(23)21-13-5-3-4-6-14(13)26-19/h3-9,11H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUSTPEKSZEMKGJK-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.38
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795914) 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-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795914
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccccc2NC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5/c1-11(12-7-8-15-16(9-12)25-10-24-15)20-17(22)19(2)18(23)21-13-5-3-4-6-14(13)26-19/h3-9,11H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUSTPEKSZEMKGJK-UHFFFAOYSA-N
XLogP2.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796450
methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate
CID 1473076
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methylsulfonylcyclopentane-1-carboxamide
CID 95309048
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
CID 75796446
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948835
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948836

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795914) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC(NC(=O)C1(C)Oc2ccccc2NC1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is USTPEKSZEMKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-11(12-7-8-15-16(9-12)25-10-24-15)20-17(22)19(2)18(23)21-13-5-3-4-6-14(13)26-19/h3-9,11H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 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-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).