2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide

C18H25N3O2 — CID 3674790

IUPAC2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCCCC(C)NC(=O)c1coc(-c2ccccc2N)n1
InChIInChI=1S/C18H25N3O2/c1-3-4-5-6-9-13(2)20-17(22)16-12-23-18(21-16)14-10-7-8-11-15(14)19/h7-8,10-13H,3-6,9,19H2,1-2H3,(H,20,22)
InChIKeyDTKCCJCODPIBQJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.01
Rot. Bonds8

About 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide

2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 3674790) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID3674790
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCCCC(C)NC(=O)c1coc(-c2ccccc2N)n1
InChIInChI=1S/C18H25N3O2/c1-3-4-5-6-9-13(2)20-17(22)16-12-23-18(21-16)14-10-7-8-11-15(14)19/h7-8,10-13H,3-6,9,19H2,1-2H3,(H,20,22)
InChIKeyDTKCCJCODPIBQJ-UHFFFAOYSA-N
XLogP4.01
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide (CID 3674790) is 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide is CCCCCCC(C)NC(=O)c1coc(-c2ccccc2N)n1.
What is the InChIKey of 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is DTKCCJCODPIBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-4-5-6-9-13(2)20-17(22)16-12-23-18(21-16)14-10-7-8-11-15(14)19/h7-8,10-13H,3-6,9,19H2,1-2H3,(H,20,22).
What are the key properties of 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide?
2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-octan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3674790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).