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

C20H32FN5O — CID 111968409

IUPAC1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H32FN5O/c1-3-22-20(23-11-5-14-26-13-4-6-19(26)27)24-12-15-25(2)16-17-7-9-18(21)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyQTDWOXMBWJFLGS-UHFFFAOYSA-N
MW377.51 g/mol
LogP1.83
Rot. Bonds10

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

1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111968409) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111968409
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC Name1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCN(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H32FN5O/c1-3-22-20(23-11-5-14-26-13-4-6-19(26)27)24-12-15-25(2)16-17-7-9-18(21)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyQTDWOXMBWJFLGS-UHFFFAOYSA-N
XLogP1.83
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.83
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-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347894
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147486
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111968409) is 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCN(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is QTDWOXMBWJFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O/c1-3-22-20(23-11-5-14-26-13-4-6-19(26)27)24-12-15-25(2)16-17-7-9-18(21)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 377.51 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111968409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).