1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H25FN4O — CID 111413938

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H25FN4O/c1-2-23-21(25-15-17-5-3-6-18(22)13-17)24-14-16-8-10-19(11-9-16)26-12-4-7-20(26)27/h3,5-6,8-11,13H,2,4,7,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyCQZRNRPBHKNULQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413938) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111413938
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H25FN4O/c1-2-23-21(25-15-17-5-3-6-18(22)13-17)24-14-16-8-10-19(11-9-16)26-12-4-7-20(26)27/h3,5-6,8-11,13H,2,4,7,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyCQZRNRPBHKNULQ-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.21
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

N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111412497
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642
1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111798369
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412938
N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111412310
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412996
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111265222

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413938) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is CQZRNRPBHKNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-2-23-21(25-15-17-5-3-6-18(22)13-17)24-14-16-8-10-19(11-9-16)26-12-4-7-20(26)27/h3,5-6,8-11,13H,2,4,7,12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 368.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).