5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide

C13H16N4O3 — CID 146507980

IUPAC5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide
SMILESCCOCC/N=C(\N)NC(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C13H16N4O3/c1-2-20-6-5-16-13(15)17-12(19)10-7-9(8-14)3-4-11(10)18/h3-4,7,18H,2,5-6H2,1H3,(H3,15,16,17,19)
InChIKeyXLEMVJQTXCUMHG-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.34
Rot. Bonds5

About 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide

5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide (PubChem CID 146507980) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide
PubChem CID146507980
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide
SMILESCCOCC/N=C(\N)NC(=O)c1cc(C#N)ccc1O
InChIInChI=1S/C13H16N4O3/c1-2-20-6-5-16-13(15)17-12(19)10-7-9(8-14)3-4-11(10)18/h3-4,7,18H,2,5-6H2,1H3,(H3,15,16,17,19)
InChIKeyXLEMVJQTXCUMHG-UHFFFAOYSA-N
XLogP0.34
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide?
The IUPAC name of 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide (CID 146507980) is 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide?
The canonical SMILES for 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide is CCOCC/N=C(\N)NC(=O)c1cc(C#N)ccc1O.
What is the InChIKey of 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide?
The InChIKey is XLEMVJQTXCUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-20-6-5-16-13(15)17-12(19)10-7-9(8-14)3-4-11(10)18/h3-4,7,18H,2,5-6H2,1H3,(H3,15,16,17,19).
What are the key properties of 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide?
5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide has a molecular weight of 276.30 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[N'-(2-ethoxyethyl)carbamimidoyl]-2-hydroxybenzamide is sourced from PubChem (CID 146507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).