3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide

C13H16N2O3 — CID 142790563

IUPAC3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)c(CCO)c1C#N
InChIInChI=1S/C13H16N2O3/c1-8(2)18-12-4-3-10(13(15)17)9(5-6-16)11(12)7-14/h3-4,8,16H,5-6H2,1-2H3,(H2,15,17)
InChIKeyBTRNJJGPWULXKO-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.98
Rot. Bonds5

About 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide

3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide (PubChem CID 142790563) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide
PubChem CID142790563
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)c(CCO)c1C#N
InChIInChI=1S/C13H16N2O3/c1-8(2)18-12-4-3-10(13(15)17)9(5-6-16)11(12)7-14/h3-4,8,16H,5-6H2,1-2H3,(H2,15,17)
InChIKeyBTRNJJGPWULXKO-UHFFFAOYSA-N
XLogP0.98
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide?
The IUPAC name of 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide (CID 142790563) is 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)c(CCO)c1C#N.
What is the InChIKey of 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide?
The InChIKey is BTRNJJGPWULXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)18-12-4-3-10(13(15)17)9(5-6-16)11(12)7-14/h3-4,8,16H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide?
3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide has a molecular weight of 248.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(2-hydroxyethyl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 142790563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).