1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H29FN4O — CID 111362539

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCc1ccccc1F
InChIInChI=1S/C23H29FN4O/c1-2-25-23(26-14-13-18-8-5-6-11-21(18)24)27-16-19-9-3-4-10-20(19)17-28-15-7-12-22(28)29/h3-6,8-11H,2,7,12-17H2,1H3,(H2,25,26,27)
InChIKeyOYQQZXTVRAIABF-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.25
Rot. Bonds8

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111362539) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111362539
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCc1ccccc1F
InChIInChI=1S/C23H29FN4O/c1-2-25-23(26-14-13-18-8-5-6-11-21(18)24)27-16-19-9-3-4-10-20(19)17-28-15-7-12-22(28)29/h3-6,8-11H,2,7,12-17H2,1H3,(H2,25,26,27)
InChIKeyOYQQZXTVRAIABF-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.25
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

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111361482
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362017
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-3-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111208191
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358419
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883698
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883699
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004738
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111362539) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is OYQQZXTVRAIABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-2-25-23(26-14-13-18-8-5-6-11-21(18)24)27-16-19-9-3-4-10-20(19)17-28-15-7-12-22(28)29/h3-6,8-11H,2,7,12-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 396.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111362539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).