2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

C18H15N3O4 — CID 3597833

IUPAC2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESNc1ccccc1-c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C18H15N3O4/c19-13-4-2-1-3-12(13)18-21-14(9-23-18)17(22)20-8-11-5-6-15-16(7-11)25-10-24-15/h1-7,9H,8,10,19H2,(H,20,22)
InChIKeyXLMGJDWZLKEGID-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.58
Rot. Bonds4

About 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3597833) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID3597833
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESNc1ccccc1-c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C18H15N3O4/c19-13-4-2-1-3-12(13)18-21-14(9-23-18)17(22)20-8-11-5-6-15-16(7-11)25-10-24-15/h1-7,9H,8,10,19H2,(H,20,22)
InChIKeyXLMGJDWZLKEGID-UHFFFAOYSA-N
XLogP2.58
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.58
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

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
2-(2-aminophenyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3674009
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-(1,3-benzodioxol-5-ylmethyl)-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46271776
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367935
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 3597833) is 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is Nc1ccccc1-c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XLMGJDWZLKEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c19-13-4-2-1-3-12(13)18-21-14(9-23-18)17(22)20-8-11-5-6-15-16(7-11)25-10-24-15/h1-7,9H,8,10,19H2,(H,20,22).
What are the key properties of 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3597833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).