phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate

C16H16N4O2 — CID 160714474

IUPACphenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
SMILESCCOc1cc(/N=C(\NC#N)Oc2ccccc2)cc(C)n1
InChIInChI=1S/C16H16N4O2/c1-3-21-15-10-13(9-12(2)19-15)20-16(18-11-17)22-14-7-5-4-6-8-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyGNWYWIFVWZVBDO-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.93
Rot. Bonds4

About phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate

phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate (PubChem CID 160714474) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
PubChem CID160714474
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Namephenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate
SMILESCCOc1cc(/N=C(\NC#N)Oc2ccccc2)cc(C)n1
InChIInChI=1S/C16H16N4O2/c1-3-21-15-10-13(9-12(2)19-15)20-16(18-11-17)22-14-7-5-4-6-8-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyGNWYWIFVWZVBDO-UHFFFAOYSA-N
XLogP2.93
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate (CID 160714474) is phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate is CCOc1cc(/N=C(\NC#N)Oc2ccccc2)cc(C)n1.
What is the InChIKey of phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate?
The InChIKey is GNWYWIFVWZVBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-21-15-10-13(9-12(2)19-15)20-16(18-11-17)22-14-7-5-4-6-8-14/h4-10H,3H2,1-2H3,(H,18,19,20).
What are the key properties of phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate?
phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate has a molecular weight of 296.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(2-ethoxy-6-methyl-4-pyridinyl)carbamimidate is sourced from PubChem (CID 160714474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).