3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide

C19H20N2O4 — CID 60508902

IUPAC3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)c2cccc(CC#N)c2)c1
InChIInChI=1S/C19H20N2O4/c1-24-15-6-7-18(25-2)16(11-15)17(22)12-21-19(23)14-5-3-4-13(10-14)8-9-20/h3-7,10-11,17,22H,8,12H2,1-2H3,(H,21,23)
InChIKeyAPUMRRPWALOBHR-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.23
Rot. Bonds7

About 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide

3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide (PubChem CID 60508902) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide
PubChem CID60508902
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)c2cccc(CC#N)c2)c1
InChIInChI=1S/C19H20N2O4/c1-24-15-6-7-18(25-2)16(11-15)17(22)12-21-19(23)14-5-3-4-13(10-14)8-9-20/h3-7,10-11,17,22H,8,12H2,1-2H3,(H,21,23)
InChIKeyAPUMRRPWALOBHR-UHFFFAOYSA-N
XLogP2.23
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-3-methoxybenzamide
CID 95367144
N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-methoxybenzamide
CID 56764104
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-4-propan-2-ylsulfonylbenzamide
CID 55852779
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methoxy-5-phenylthiophene-2-carboxamide
CID 55853551
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 55654385
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-methoxybenzamide
CID 111427450
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 55655576
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide (CID 60508902) is 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide is COc1ccc(OC)c(C(O)CNC(=O)c2cccc(CC#N)c2)c1.
What is the InChIKey of 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is APUMRRPWALOBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-15-6-7-18(25-2)16(11-15)17(22)12-21-19(23)14-5-3-4-13(10-14)8-9-20/h3-7,10-11,17,22H,8,12H2,1-2H3,(H,21,23).
What are the key properties of 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 340.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 60508902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).