3-(cyanomethyl)-N-(2-methoxyethyl)benzamide

C12H14N2O2 — CID 59900568

IUPAC3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C12H14N2O2/c1-16-8-7-14-12(15)11-4-2-3-10(9-11)5-6-13/h2-4,9H,5,7-8H2,1H3,(H,14,15)
InChIKeyGHQVAJLKCKVTMS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.13
Rot. Bonds5

About 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide

3-(cyanomethyl)-N-(2-methoxyethyl)benzamide (PubChem CID 59900568) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
PubChem CID59900568
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(CC#N)c1
InChIInChI=1S/C12H14N2O2/c1-16-8-7-14-12(15)11-4-2-3-10(9-11)5-6-13/h2-4,9H,5,7-8H2,1H3,(H,14,15)
InChIKeyGHQVAJLKCKVTMS-UHFFFAOYSA-N
XLogP1.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-(3-ethoxypropyl)benzamide
CID 82179019
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
3-(cyanomethyl)benzohydrazide
CID 68715824
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60511881
3-(methoxymethyl)-N-propylbenzamide
CID 60667721

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide (CID 59900568) is 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(CC#N)c1.
What is the InChIKey of 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide?
The InChIKey is GHQVAJLKCKVTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-8-7-14-12(15)11-4-2-3-10(9-11)5-6-13/h2-4,9H,5,7-8H2,1H3,(H,14,15).
What are the key properties of 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide?
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide has a molecular weight of 218.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 59900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).