1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H27F2IN4O — CID 111792237

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C17H26F2N4O.HI/c1-20-17(21-10-12-6-5-9-24-12)22-11-15(23(2)3)16-13(18)7-4-8-14(16)19;/h4,7-8,12,15H,5-6,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyHNHVQJCKUOAOIU-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111792237) has the molecular formula C17H27F2IN4O and a molecular weight of 468.33 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111792237
Molecular FormulaC17H27F2IN4O
Molecular Weight468.33 g/mol
Exact Mass468.12
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C17H26F2N4O.HI/c1-20-17(21-10-12-6-5-9-24-12)22-11-15(23(2)3)16-13(18)7-4-8-14(16)19;/h4,7-8,12,15H,5-6,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyHNHVQJCKUOAOIU-UHFFFAOYSA-N
XLogP2.53
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111797003
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792265
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111792237) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCO1)NCC(c1c(F)cccc1F)N(C)C.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HNHVQJCKUOAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O.HI/c1-20-17(21-10-12-6-5-9-24-12)22-11-15(23(2)3)16-13(18)7-4-8-14(16)19;/h4,7-8,12,15H,5-6,9-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 468.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111792237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).