1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine

C20H23FN4O — CID 119132086

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O/c1-22-20(24(2)14-15-7-9-17(21)10-8-15)23-11-12-25-18-6-4-3-5-16(18)13-19(25)26/h3-10H,11-14H2,1-2H3,(H,22,23)
InChIKeyINNJQSSGGJYFRX-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.42
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine (PubChem CID 119132086) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
PubChem CID119132086
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4O/c1-22-20(24(2)14-15-7-9-17(21)10-8-15)23-11-12-25-18-6-4-3-5-16(18)13-19(25)26/h3-10H,11-14H2,1-2H3,(H,22,23)
InChIKeyINNJQSSGGJYFRX-UHFFFAOYSA-N
XLogP2.42
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306661
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500787
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
CID 119129873
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111307740
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine (CID 119132086) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine is C/N=C(/NCCN1C(=O)Cc2ccccc21)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine?
The InChIKey is INNJQSSGGJYFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-22-20(24(2)14-15-7-9-17(21)10-8-15)23-11-12-25-18-6-4-3-5-16(18)13-19(25)26/h3-10H,11-14H2,1-2H3,(H,22,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine has a molecular weight of 354.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine is sourced from PubChem (CID 119132086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).