2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C22H35F2N5O — CID 111796379

IUPAC2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H35F2N5O/c1-4-25-22(26-13-9-15-29-14-7-5-6-12-20(29)30)27-16-19(28(2)3)21-17(23)10-8-11-18(21)24/h8,10-11,19H,4-7,9,12-16H2,1-3H3,(H2,25,26,27)
InChIKeyZYJWXJOMJAJPFX-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.92
Rot. Bonds9

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

2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111796379) has the molecular formula C22H35F2N5O and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111796379
Molecular FormulaC22H35F2N5O
Molecular Weight423.55 g/mol
Exact Mass423.28
IUPAC Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H35F2N5O/c1-4-25-22(26-13-9-15-29-14-7-5-6-12-20(29)30)27-16-19(28(2)3)21-17(23)10-8-11-18(21)24/h8,10-11,19H,4-7,9,12-16H2,1-3H3,(H2,25,26,27)
InChIKeyZYJWXJOMJAJPFX-UHFFFAOYSA-N
XLogP2.92
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.92
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-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147260
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348048
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968401
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111497311
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111796379) is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is ZYJWXJOMJAJPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N5O/c1-4-25-22(26-13-9-15-29-14-7-5-6-12-20(29)30)27-16-19(28(2)3)21-17(23)10-8-11-18(21)24/h8,10-11,19H,4-7,9,12-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 423.55 g/mol, XLogP of 2.92, 9 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-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111796379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).