phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate

C16H14ClN3O — CID 134104586

IUPACphenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate
SMILESN#CN/C(=N\CCc1ccc(Cl)cc1)Oc1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-14-8-6-13(7-9-14)10-11-19-16(20-12-18)21-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,19,20)
InChIKeyKUKYISOEHHDLCA-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.39
Rot. Bonds4

About phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate

phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate (PubChem CID 134104586) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate.

Molecular Properties

Compound Namephenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate
PubChem CID134104586
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Namephenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate
SMILESN#CN/C(=N\CCc1ccc(Cl)cc1)Oc1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-14-8-6-13(7-9-14)10-11-19-16(20-12-18)21-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,19,20)
InChIKeyKUKYISOEHHDLCA-UHFFFAOYSA-N
XLogP3.39
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate?
The IUPAC name of phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate (CID 134104586) is phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate.
What is the SMILES notation for phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate?
The canonical SMILES for phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate is N#CN/C(=N\CCc1ccc(Cl)cc1)Oc1ccccc1.
What is the InChIKey of phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate?
The InChIKey is KUKYISOEHHDLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-8-6-13(7-9-14)10-11-19-16(20-12-18)21-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,19,20).
What are the key properties of phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate?
phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate has a molecular weight of 299.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate is sourced from PubChem (CID 134104586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).