1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide

C15H24ClIN4 — CID 110927871

IUPAC1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(c2cc(Cl)ccc2C)C1.I
InChIInChI=1S/C15H23ClN4.HI/c1-11-4-5-13(16)8-14(11)20-7-6-12(10-20)9-19-15(17-2)18-3;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyJOSCEVIHQUEIQO-UHFFFAOYSA-N
MW422.74 g/mol
LogP2.89
Rot. Bonds3

About 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide

1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110927871) has the molecular formula C15H24ClIN4 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110927871
Molecular FormulaC15H24ClIN4
Molecular Weight422.74 g/mol
Exact Mass422.07
IUPAC Name1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(c2cc(Cl)ccc2C)C1.I
InChIInChI=1S/C15H23ClN4.HI/c1-11-4-5-13(16)8-14(11)20-7-6-12(10-20)9-19-15(17-2)18-3;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyJOSCEVIHQUEIQO-UHFFFAOYSA-N
XLogP2.89
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 52.89
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-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345695
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237042
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111595468
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553663
2-[[[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364710
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747660
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide (CID 110927871) is 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCC1CCN(c2cc(Cl)ccc2C)C1.I.
What is the InChIKey of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is JOSCEVIHQUEIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4.HI/c1-11-4-5-13(16)8-14(11)20-7-6-12(10-20)9-19-15(17-2)18-3;/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 422.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110927871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).