2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

C21H25FN4 — CID 111624990

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C21H25FN4/c1-4-24-20(25-14-17-8-5-7-16(11-17)13-23)26-15-21(2,3)18-9-6-10-19(22)12-18/h5-12H,4,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyYKLULKFHLCCHNS-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.73
Rot. Bonds6

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (PubChem CID 111624990) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
PubChem CID111624990
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C21H25FN4/c1-4-24-20(25-14-17-8-5-7-16(11-17)13-23)26-15-21(2,3)18-9-6-10-19(22)12-18/h5-12H,4,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyYKLULKFHLCCHNS-UHFFFAOYSA-N
XLogP3.73
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111625118
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889892
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine (CID 111624990) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
The InChIKey is YKLULKFHLCCHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4/c1-4-24-20(25-14-17-8-5-7-16(11-17)13-23)26-15-21(2,3)18-9-6-10-19(22)12-18/h5-12H,4,14-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine has a molecular weight of 352.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111624990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).