N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C17H20N2O2 — CID 5307117

IUPACN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCC(NC(=O)c1noc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-12(13-8-4-2-5-9-13)18-17(20)16-14-10-6-3-7-11-15(14)21-19-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,18,20)
InChIKeyNVHAZCNKNDVWBC-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.43
Rot. Bonds3

About N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 5307117) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID5307117
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCC(NC(=O)c1noc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-12(13-8-4-2-5-9-13)18-17(20)16-14-10-6-3-7-11-15(14)21-19-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,18,20)
InChIKeyNVHAZCNKNDVWBC-UHFFFAOYSA-N
XLogP3.43
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 5307117) is N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is NVHAZCNKNDVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(13-8-4-2-5-9-13)18-17(20)16-14-10-6-3-7-11-15(14)21-19-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,18,20).
What are the key properties of N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 5307117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).