3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide

C18H18N2O4 — CID 90613283

IUPAC3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
SMILESCOc1ccc(C(O)CNC(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-23-16-7-6-13(9-17(16)24-2)15(21)11-20-18(22)14-5-3-4-12(8-14)10-19/h3-9,15,21H,11H2,1-2H3,(H,20,22)
InChIKeyICBOMEZTGWTYJI-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.04
Rot. Bonds6

About 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide

3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide (PubChem CID 90613283) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
PubChem CID90613283
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
SMILESCOc1ccc(C(O)CNC(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-23-16-7-6-13(9-17(16)24-2)15(21)11-20-18(22)14-5-3-4-12(8-14)10-19/h3-9,15,21H,11H2,1-2H3,(H,20,22)
InChIKeyICBOMEZTGWTYJI-UHFFFAOYSA-N
XLogP2.04
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-fluoro-4-methoxybenzamide
CID 99903135
3-cyano-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 56765428
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
CID 90613391
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]thiophene-3-carboxamide
CID 99903101
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
3-cyano-N-(2-hydroxy-2-thiophen-2-ylethyl)benzamide
CID 90499972
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 90613273

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide (CID 90613283) is 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide is COc1ccc(C(O)CNC(=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is ICBOMEZTGWTYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-16-7-6-13(9-17(16)24-2)15(21)11-20-18(22)14-5-3-4-12(8-14)10-19/h3-9,15,21H,11H2,1-2H3,(H,20,22).
What are the key properties of 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide?
3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 326.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 90613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).