1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine

C27H26N4 — CID 53325478

IUPAC1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NC#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H26N4/c1-22(2)30-27(29-21-28)31(19-25-12-7-4-8-13-25)20-26-15-9-14-24(18-26)17-16-23-10-5-3-6-11-23/h3-15,18,22H,19-20H2,1-2H3,(H,29,30)
InChIKeyYWAMFHBGNIULHT-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.92
Rot. Bonds5

About 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine

1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine (PubChem CID 53325478) has the molecular formula C27H26N4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine
PubChem CID53325478
Molecular FormulaC27H26N4
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NC#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H26N4/c1-22(2)30-27(29-21-28)31(19-25-12-7-4-8-13-25)20-26-15-9-14-24(18-26)17-16-23-10-5-3-6-11-23/h3-15,18,22H,19-20H2,1-2H3,(H,29,30)
InChIKeyYWAMFHBGNIULHT-UHFFFAOYSA-N
XLogP4.92
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine (CID 53325478) is 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine is CC(C)/N=C(\NC#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine?
The InChIKey is YWAMFHBGNIULHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4/c1-22(2)30-27(29-21-28)31(19-25-12-7-4-8-13-25)20-26-15-9-14-24(18-26)17-16-23-10-5-3-6-11-23/h3-15,18,22H,19-20H2,1-2H3,(H,29,30).
What are the key properties of 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine?
1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine has a molecular weight of 406.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyano-1-[[3-(2-phenylethynyl)phenyl]methyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 53325478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).