2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine

C20H15ClN4O — CID 90730498

IUPAC2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine
SMILESN#CN/C(=N\c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-15-6-10-18(11-7-15)26-19-12-8-17(9-13-19)25-20(23-14-22)24-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25)
InChIKeyTVVFFOREPQRDIA-UHFFFAOYSA-N
MW362.82 g/mol
LogP5.30
Rot. Bonds4

About 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine

2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine (PubChem CID 90730498) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine
PubChem CID90730498
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine
SMILESN#CN/C(=N\c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-15-6-10-18(11-7-15)26-19-12-8-17(9-13-19)25-20(23-14-22)24-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25)
InChIKeyTVVFFOREPQRDIA-UHFFFAOYSA-N
XLogP5.30
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.30
H-Bond Donors ≤ 52
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 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine (CID 90730498) is 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine is N#CN/C(=N\c1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccccc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine?
The InChIKey is TVVFFOREPQRDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c21-15-6-10-18(11-7-15)26-19-12-8-17(9-13-19)25-20(23-14-22)24-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25).
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine?
2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine has a molecular weight of 362.82 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-1-cyano-3-phenylguanidine is sourced from PubChem (CID 90730498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).