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

C21H25FN4 — CID 59684461

IUPAC2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN4/c1-21(2,3)18-9-7-17(8-10-18)14-25-20(26-15-23)24-12-11-16-5-4-6-19(22)13-16/h4-10,13H,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyKUFWRNMAUSISQS-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.88
Rot. Bonds5

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

2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 59684461) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID59684461
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2cccc(F)c2)cc1
InChIInChI=1S/C21H25FN4/c1-21(2,3)18-9-7-17(8-10-18)14-25-20(26-15-23)24-12-11-16-5-4-6-19(22)13-16/h4-10,13H,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyKUFWRNMAUSISQS-UHFFFAOYSA-N
XLogP3.88
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.88
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'}

Analyze 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2,2-Diphenyl-ethyl)-((E)-1,4,5,6,7,8-hexahydro-[1,3]diazocin-2-yl)-amine
CID 19820460
(2,2-Diphenyl-ethyl)-(4,5,6,7-tetrahydro-1H-[1,3]diazepin-2-yl)-amine
CID 19820507
1-[2-(1-Adamantyl)ethyl]-2-benzyl-3-cyanoguanidine
CID 137635457
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
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 172758880
N-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 51105483
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 59684461) is 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine is CC(C)(C)c1ccc(C/N=C(\NC#N)NCCc2cccc(F)c2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is KUFWRNMAUSISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4/c1-21(2,3)18-9-7-17(8-10-18)14-25-20(26-15-23)24-12-11-16-5-4-6-19(22)13-16/h4-10,13H,11-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-cyano-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 352.46 g/mol, XLogP of 3.88, 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-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 59684461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).