1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C22H33F2N5O — CID 111920665

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H33F2N5O/c1-3-18(29-12-5-6-21(29)30)9-11-26-22(25-4-2)27-17-10-13-28(15-17)20-8-7-16(23)14-19(20)24/h7-8,14,17-18H,3-6,9-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyJSWACSXSENFSJW-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.89
Rot. Bonds8

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 111920665) has the molecular formula C22H33F2N5O and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID111920665
Molecular FormulaC22H33F2N5O
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H33F2N5O/c1-3-18(29-12-5-6-21(29)30)9-11-26-22(25-4-2)27-17-10-13-28(15-17)20-8-7-16(23)14-19(20)24/h7-8,14,17-18H,3-6,9-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyJSWACSXSENFSJW-UHFFFAOYSA-N
XLogP2.89
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
1-cyclohexyl-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110958793
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921157
ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
CID 111920799
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019276
2-[4-[2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111920499
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111920908

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 111920665) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCN/C(=N\CCC(CC)N1CCCC1=O)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is JSWACSXSENFSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N5O/c1-3-18(29-12-5-6-21(29)30)9-11-26-22(25-4-2)27-17-10-13-28(15-17)20-8-7-16(23)14-19(20)24/h7-8,14,17-18H,3-6,9-13,15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 421.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 111920665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).