1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H31FN4O2 — CID 111968401

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1F)NCCCN1CCCC1=O
InChIInChI=1S/C20H31FN4O2/c1-3-16(27-18-10-6-5-9-17(18)21)15-24-20(22-4-2)23-12-8-14-25-13-7-11-19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyITDBMTDZBFRTAX-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.55
Rot. Bonds10

About 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111968401) has the molecular formula C20H31FN4O2 and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111968401
Molecular FormulaC20H31FN4O2
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1F)NCCCN1CCCC1=O
InChIInChI=1S/C20H31FN4O2/c1-3-16(27-18-10-6-5-9-17(18)21)15-24-20(22-4-2)23-12-8-14-25-13-7-11-19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyITDBMTDZBFRTAX-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111502954
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796379
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 111968011
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111792609
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111577072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111968401) is 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(CC)Oc1ccccc1F)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is ITDBMTDZBFRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2/c1-3-16(27-18-10-6-5-9-17(18)21)15-24-20(22-4-2)23-12-8-14-25-13-7-11-19(25)26/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 378.49 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111968401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).