2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C20H33F2N5 — CID 111794890

IUPAC2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCC1CCCN1CC
InChIInChI=1S/C20H33F2N5/c1-5-23-20(24-13-15-9-8-12-27(15)6-2)25-14-18(26(3)4)19-16(21)10-7-11-17(19)22/h7,10-11,15,18H,5-6,8-9,12-14H2,1-4H3,(H2,23,24,25)
InChIKeyKTGMPOLQFJDIRV-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.61
Rot. Bonds8

About 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111794890) has the molecular formula C20H33F2N5 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111794890
Molecular FormulaC20H33F2N5
Molecular Weight381.52 g/mol
Exact Mass381.27
IUPAC Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCC1CCCN1CC
InChIInChI=1S/C20H33F2N5/c1-5-23-20(24-13-15-9-8-12-27(15)6-2)25-14-18(26(3)4)19-16(21)10-7-11-17(19)22/h7,10-11,15,18H,5-6,8-9,12-14H2,1-4H3,(H2,23,24,25)
InChIKeyKTGMPOLQFJDIRV-UHFFFAOYSA-N
XLogP2.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.61
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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764658
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111261663
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111790051

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111794890) is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCC1CCCN1CC.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is KTGMPOLQFJDIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2N5/c1-5-23-20(24-13-15-9-8-12-27(15)6-2)25-14-18(26(3)4)19-16(21)10-7-11-17(19)22/h7,10-11,15,18H,5-6,8-9,12-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111794890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).