2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H27ClFIN4O — CID 111054506

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1c(F)cccc1Cl)N1CCCC1.I
InChIInChI=1S/C17H26ClFN4O.HI/c1-12(11-24-2)22-17(20)21-10-15(23-8-3-4-9-23)16-13(18)6-5-7-14(16)19;/h5-7,12,15H,3-4,8-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyHNVKDYPXQQZIPF-UHFFFAOYSA-N
MW484.79 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111054506) has the molecular formula C17H27ClFIN4O and a molecular weight of 484.79 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111054506
Molecular FormulaC17H27ClFIN4O
Molecular Weight484.79 g/mol
Exact Mass484.09
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1c(F)cccc1Cl)N1CCCC1.I
InChIInChI=1S/C17H26ClFN4O.HI/c1-12(11-24-2)22-17(20)21-10-15(23-8-3-4-9-23)16-13(18)6-5-7-14(16)19;/h5-7,12,15H,3-4,8-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyHNVKDYPXQQZIPF-UHFFFAOYSA-N
XLogP3.17
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.79
LogP ≤ 53.17
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-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085998
1-(1-methoxypropan-2-yl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029818
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111054485
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404535
1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111094332
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111054499
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 111054424
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111054506) is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC(c1c(F)cccc1Cl)N1CCCC1.I.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is HNVKDYPXQQZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN4O.HI/c1-12(11-24-2)22-17(20)21-10-15(23-8-3-4-9-23)16-13(18)6-5-7-14(16)19;/h5-7,12,15H,3-4,8-11H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 484.79 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).