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

C17H20N2O2 — CID 3236688

IUPACN-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-8-9-13(10-12(11)2)18-17(20)16-14-6-4-3-5-7-15(14)21-19-16/h8-10H,3-7H2,1-2H3,(H,18,20)
InChIKeyPXJFLFXWCJBMKO-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.81
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3236688) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3236688
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-8-9-13(10-12(11)2)18-17(20)16-14-6-4-3-5-7-15(14)21-19-16/h8-10H,3-7H2,1-2H3,(H,18,20)
InChIKeyPXJFLFXWCJBMKO-UHFFFAOYSA-N
XLogP3.81
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3236688) is N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is PXJFLFXWCJBMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-8-9-13(10-12(11)2)18-17(20)16-14-6-4-3-5-7-15(14)21-19-16/h8-10H,3-7H2,1-2H3,(H,18,20).
What are the key properties of N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).