N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C16H18N2O2 — CID 850471

IUPACN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2onc3c2CCCC3)c1C
InChIInChI=1S/C16H18N2O2/c1-10-6-5-9-13(11(10)2)17-16(19)15-12-7-3-4-8-14(12)18-20-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyUKEYMTQWULUOOS-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.42
Rot. Bonds2

About N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 850471) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID850471
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2onc3c2CCCC3)c1C
InChIInChI=1S/C16H18N2O2/c1-10-6-5-9-13(11(10)2)17-16(19)15-12-7-3-4-8-14(12)18-20-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
InChIKeyUKEYMTQWULUOOS-UHFFFAOYSA-N
XLogP3.42
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 850471) is N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is Cc1cccc(NC(=O)c2onc3c2CCCC3)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is UKEYMTQWULUOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-6-5-9-13(11(10)2)17-16(19)15-12-7-3-4-8-14(12)18-20-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19).
What are the key properties of N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 850471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).