2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine

C20H23FN4 — CID 59684479

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccccc2F)cc1
InChIInChI=1S/C20H23FN4/c1-20(2,3)17-10-8-15(9-11-17)12-23-19(25-14-22)24-13-16-6-4-5-7-18(16)21/h4-11H,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyOPOOTYCVVYVOSQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.84
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine (PubChem CID 59684479) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine
PubChem CID59684479
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccccc2F)cc1
InChIInChI=1S/C20H23FN4/c1-20(2,3)17-10-8-15(9-11-17)12-23-19(25-14-22)24-13-16-6-4-5-7-18(16)21/h4-11H,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyOPOOTYCVVYVOSQ-UHFFFAOYSA-N
XLogP3.84
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.84
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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Related Compounds

1,2-Dibenzylguanidine
CID 33142
2-benzyl-1-[6-[(N'-benzyl-N-ethylcarbamimidoyl)amino]hexyl]-3-ethylguanidine;hydroiodide
CID 44531634
1-(1-Adamantylmethyl)-3-cyano-2-[(3-fluorophenyl)methyl]guanidine
CID 137638115
1-(1-Adamantylmethyl)-3-cyano-2-[(2-fluorophenyl)methyl]guanidine
CID 137652989
1-(1-Adamantylmethyl)-3-cyano-2-[(4-fluorophenyl)methyl]guanidine
CID 137646572
1-[(4-Tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methyl]thiourea
CID 44358211
2-[[4-(4-Tert-butylphenyl)phenyl]methyl]guanidine
CID 71667277
N-Benzyl-N''-cyano-N'-methylguanidine
CID 373919
1-[(4-Tert-butylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 44378498
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
1-Cyano-3-[5-(3-fluorophenyl)pentyl]-2-methylguanidine
CID 168292363
N,N'-Dibenzyl-N''-cyanoguanidine
CID 370388

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine (CID 59684479) is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine is CC(C)(C)c1ccc(C/N=C(\NC#N)NCc2ccccc2F)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is OPOOTYCVVYVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4/c1-20(2,3)17-10-8-15(9-11-17)12-23-19(25-14-22)24-13-16-6-4-5-7-18(16)21/h4-11H,12-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 338.43 g/mol, XLogP of 3.84, 4 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-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 59684479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).