1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide

C17H27F2IN4 — CID 111790947

IUPAC1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCCC1.I
InChIInChI=1S/C17H26F2N4.HI/c1-20-17(22-12-7-4-5-8-12)21-11-15(23(2)3)16-13(18)9-6-10-14(16)19;/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyWUOSNPCMAGIZTM-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.29
Rot. Bonds5

About 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide

1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111790947) has the molecular formula C17H27F2IN4 and a molecular weight of 452.33 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111790947
Molecular FormulaC17H27F2IN4
Molecular Weight452.33 g/mol
Exact Mass452.12
IUPAC Name1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCCC1.I
InChIInChI=1S/C17H26F2N4.HI/c1-20-17(22-12-7-4-5-8-12)21-11-15(23(2)3)16-13(18)9-6-10-14(16)19;/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyWUOSNPCMAGIZTM-UHFFFAOYSA-N
XLogP3.29
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790750
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791293
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111790072
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-cyclopentyl-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine
CID 110991673
1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566698

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide (CID 111790947) is 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(c1c(F)cccc1F)N(C)C)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WUOSNPCMAGIZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4.HI/c1-20-17(22-12-7-4-5-8-12)21-11-15(23(2)3)16-13(18)9-6-10-14(16)19;/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide?
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 452.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111790947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).