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

C25H33FN4O — CID 111625118

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C25H33FN4O/c1-4-27-24(29-18-25(2,3)21-10-6-11-22(26)15-21)28-16-19-8-5-9-20(14-19)17-30-13-7-12-23(30)31/h5-6,8-11,14-15H,4,7,12-13,16-18H2,1-3H3,(H2,27,28,29)
InChIKeyUNBHGTBDYGZONP-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.98
Rot. Bonds8

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

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111625118) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111625118
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C25H33FN4O/c1-4-27-24(29-18-25(2,3)21-10-6-11-22(26)15-21)28-16-19-8-5-9-20(14-19)17-30-13-7-12-23(30)31/h5-6,8-11,14-15H,4,7,12-13,16-18H2,1-3H3,(H2,27,28,29)
InChIKeyUNBHGTBDYGZONP-UHFFFAOYSA-N
XLogP3.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.98
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

1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111681402
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111624820
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362017
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111678175
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109418435
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111625118) is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is UNBHGTBDYGZONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O/c1-4-27-24(29-18-25(2,3)21-10-6-11-22(26)15-21)28-16-19-8-5-9-20(14-19)17-30-13-7-12-23(30)31/h5-6,8-11,14-15H,4,7,12-13,16-18H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 424.56 g/mol, XLogP of 3.98, 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-(3-fluorophenyl)-2-methylpropyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).