1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C24H27FN6O — CID 111412996

IUPAC1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H27FN6O/c1-2-27-24(28-15-18-5-8-20(9-6-18)31-12-3-4-23(31)32)29-16-19-7-10-22(21(25)14-19)30-13-11-26-17-30/h5-11,13-14,17H,2-4,12,15-16H2,1H3,(H2,27,28,29)
InChIKeySBCRMOHFNNANIX-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.39
Rot. Bonds7

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

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111412996) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111412996
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H27FN6O/c1-2-27-24(28-15-18-5-8-20(9-6-18)31-12-3-4-23(31)32)29-16-19-7-10-22(21(25)14-19)30-13-11-26-17-30/h5-11,13-14,17H,2-4,12,15-16H2,1H3,(H2,27,28,29)
InChIKeySBCRMOHFNNANIX-UHFFFAOYSA-N
XLogP3.39
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348037
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
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
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111261217
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111595013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111412996) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is SBCRMOHFNNANIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-2-27-24(28-15-18-5-8-20(9-6-18)31-12-3-4-23(31)32)29-16-19-7-10-22(21(25)14-19)30-13-11-26-17-30/h5-11,13-14,17H,2-4,12,15-16H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 434.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111412996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).