N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide

C13H16N2O2 — CID 54997018

IUPACN-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)15(9-3-8-14)13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,9H2,1-2H3
InChIKeyWKGCOBBHWAOYJM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.16
Rot. Bonds4

About N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide

N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide (PubChem CID 54997018) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
PubChem CID54997018
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)15(9-3-8-14)13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,9H2,1-2H3
InChIKeyWKGCOBBHWAOYJM-UHFFFAOYSA-N
XLogP2.16
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 43575153
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
(2R)-2-amino-N-(2-cyanoethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 104904779
6-[2-cyanoethyl(propan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 54996635
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
4-hydroxy-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009058
4-amino-N-[2-[2-cyanoethyl(propan-2-yl)amino]-2-oxoethyl]benzamide
CID 43579419
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
N-(2-cyanoethyl)-N-propan-2-ylquinoxaline-5-carboxamide
CID 104578300
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide (CID 54997018) is N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1ccc(O)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide?
The InChIKey is WKGCOBBHWAOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)15(9-3-8-14)13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide?
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 54997018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).