1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C18H26F2N4O2 — CID 111835157

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C18H26F2N4O2/c1-2-21-18(22-8-4-11-24-10-3-5-17(24)25)23-9-12-26-14-6-7-15(19)16(20)13-14/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,23)
InChIKeyYQNSVVXXKUAKSX-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.91
Rot. Bonds9

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111835157) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111835157
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C18H26F2N4O2/c1-2-21-18(22-8-4-11-24-10-3-5-17(24)25)23-9-12-26-14-6-7-15(19)16(20)13-14/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,23)
InChIKeyYQNSVVXXKUAKSX-UHFFFAOYSA-N
XLogP1.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.91
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-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111146945
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111792626
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399
2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146450
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146954
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146674
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111835157) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is YQNSVVXXKUAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-2-21-18(22-8-4-11-24-10-3-5-17(24)25)23-9-12-26-14-6-7-15(19)16(20)13-14/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 368.43 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111835157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).