2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine

C21H24F2N4 — CID 59684476

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H24F2N4/c1-21(2,3)17-7-4-16(5-8-17)13-26-20(27-14-24)25-11-10-15-6-9-18(22)19(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H2,25,26,27)
InChIKeyPNXZPPOKYFSCLI-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.02
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine (PubChem CID 59684476) has the molecular formula C21H24F2N4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine
PubChem CID59684476
Molecular FormulaC21H24F2N4
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H24F2N4/c1-21(2,3)17-7-4-16(5-8-17)13-26-20(27-14-24)25-11-10-15-6-9-18(22)19(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H2,25,26,27)
InChIKeyPNXZPPOKYFSCLI-UHFFFAOYSA-N
XLogP4.02
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine (CID 59684476) is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine is CC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine?
The InChIKey is PNXZPPOKYFSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4/c1-21(2,3)17-7-4-16(5-8-17)13-26-20(27-14-24)25-11-10-15-6-9-18(22)19(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine has a molecular weight of 370.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3,4-difluorophenyl)ethyl]guanidine is sourced from PubChem (CID 59684476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).