4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C13H16N2O3 — CID 82178807

IUPAC4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESN#CCc1ccc(C(=O)NCCOCCO)cc1
InChIInChI=1S/C13H16N2O3/c14-6-5-11-1-3-12(4-2-11)13(17)15-7-9-18-10-8-16/h1-4,16H,5,7-10H2,(H,15,17)
InChIKeyZJDHVMLASHHVTE-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.49
Rot. Bonds7

About 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide

4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 82178807) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
PubChem CID82178807
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESN#CCc1ccc(C(=O)NCCOCCO)cc1
InChIInChI=1S/C13H16N2O3/c14-6-5-11-1-3-12(4-2-11)13(17)15-7-9-18-10-8-16/h1-4,16H,5,7-10H2,(H,15,17)
InChIKeyZJDHVMLASHHVTE-UHFFFAOYSA-N
XLogP0.49
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
N-[2-(2-hydroxyethoxy)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 60742768
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
CID 81471797
4-[3-[3-(2-aminoacetyl)phenyl]-3-oxopropyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 160826418
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
N-[2-(2-hydroxyethoxy)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 55024103
3-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654478

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 82178807) is 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide is N#CCc1ccc(C(=O)NCCOCCO)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The InChIKey is ZJDHVMLASHHVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-6-5-11-1-3-12(4-2-11)13(17)15-7-9-18-10-8-16/h1-4,16H,5,7-10H2,(H,15,17).
What are the key properties of 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 248.28 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 82178807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).