1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

C13H17ClIN3O — CID 122125992

IUPAC1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC23CC3)cc1Cl.I
InChIInChI=1S/C13H16ClN3O.HI/c1-18-10-3-2-8(6-9(10)14)16-12(15)17-11-7-13(11)4-5-13;/h2-3,6,11H,4-5,7H2,1H3,(H3,15,16,17);1H
InChIKeyQAKXTPQNSNVREE-UHFFFAOYSA-N
MW393.66 g/mol
LogP3.25
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (PubChem CID 122125992) has the molecular formula C13H17ClIN3O and a molecular weight of 393.66 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
PubChem CID122125992
Molecular FormulaC13H17ClIN3O
Molecular Weight393.66 g/mol
Exact Mass393.01
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC23CC3)cc1Cl.I
InChIInChI=1S/C13H16ClN3O.HI/c1-18-10-3-2-8(6-9(10)14)16-12(15)17-11-7-13(11)4-5-13;/h2-3,6,11H,4-5,7H2,1H3,(H3,15,16,17);1H
InChIKeyQAKXTPQNSNVREE-UHFFFAOYSA-N
XLogP3.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 53.25
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-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148261
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (CID 122125992) is 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is COc1ccc(N/C(N)=N/C2CC23CC3)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The InChIKey is QAKXTPQNSNVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O.HI/c1-18-10-3-2-8(6-9(10)14)16-12(15)17-11-7-13(11)4-5-13;/h2-3,6,11H,4-5,7H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide has a molecular weight of 393.66 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 122125992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).