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

C16H18N2O2 — CID 3240699

IUPACN-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(NC(=O)c1noc2c1CCCC2)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11(12-7-3-2-4-8-12)17-16(19)15-13-9-5-6-10-14(13)20-18-15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,19)
InChIKeyJTEZKUMQOYYEKB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.04
Rot. Bonds3

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

N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3240699) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3240699
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(NC(=O)c1noc2c1CCCC2)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-11(12-7-3-2-4-8-12)17-16(19)15-13-9-5-6-10-14(13)20-18-15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,19)
InChIKeyJTEZKUMQOYYEKB-UHFFFAOYSA-N
XLogP3.04
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3240699) is N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(NC(=O)c1noc2c1CCCC2)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is JTEZKUMQOYYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(12-7-3-2-4-8-12)17-16(19)15-13-9-5-6-10-14(13)20-18-15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,19).
What are the key properties of N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3240699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).