3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide

C15H24ClIN4O — CID 111917398

IUPAC3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCN(c2cc(Cl)ccc2OC)C1)N(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-17-15(19(2)3)18-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-4;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18);1H
InChIKeyWRLKZLZAKZCOBV-UHFFFAOYSA-N
MW438.74 g/mol
LogP2.68
Rot. Bonds3

About 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide

3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide (PubChem CID 111917398) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
PubChem CID111917398
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC Name3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCN(c2cc(Cl)ccc2OC)C1)N(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-17-15(19(2)3)18-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-4;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18);1H
InChIKeyWRLKZLZAKZCOBV-UHFFFAOYSA-N
XLogP2.68
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111917315
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873204
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111917424
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide?
The IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide (CID 111917398) is 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide?
The canonical SMILES for 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide is C/N=C(/NC1CCN(c2cc(Cl)ccc2OC)C1)N(C)C.I.
What is the InChIKey of 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide?
The InChIKey is WRLKZLZAKZCOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-17-15(19(2)3)18-12-7-8-20(10-12)13-9-11(16)5-6-14(13)21-4;/h5-6,9,12H,7-8,10H2,1-4H3,(H,17,18);1H.
What are the key properties of 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide?
3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide is sourced from PubChem (CID 111917398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).