3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide

C17H16N2O2 — CID 61043345

IUPAC3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccccc1O)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H16N2O2/c1-12(15-8-3-4-9-16(15)20)19(2)17(21)14-7-5-6-13(10-14)11-18/h3-10,12,20H,1-2H3
InChIKeyZQCIABXPELQAKO-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.10
Rot. Bonds3

About 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide

3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 61043345) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
PubChem CID61043345
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccccc1O)N(C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H16N2O2/c1-12(15-8-3-4-9-16(15)20)19(2)17(21)14-7-5-6-13(10-14)11-18/h3-10,12,20H,1-2H3
InChIKeyZQCIABXPELQAKO-UHFFFAOYSA-N
XLogP3.10
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883
3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-4-iodo-N-methylbenzamide
CID 103867275
3,5-diamino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61114053
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61042835
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135185436
2,6-difluoro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61043567
4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 60949375
3-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60939433
3-cyano-N,N-bis(4-hydroxyphenyl)benzamide
CID 23582855
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N,3-dimethylbenzamide
CID 61044662

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide (CID 61043345) is 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide is CC(c1ccccc1O)N(C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The InChIKey is ZQCIABXPELQAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(15-8-3-4-9-16(15)20)19(2)17(21)14-7-5-6-13(10-14)11-18/h3-10,12,20H,1-2H3.
What are the key properties of 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 280.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 61043345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).