1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide

C12H17ClIN3O — CID 111069239

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC2C)cc1Cl.I
InChIInChI=1S/C12H16ClN3O.HI/c1-7-5-10(7)16-12(14)15-8-3-4-11(17-2)9(13)6-8;/h3-4,6-7,10H,5H2,1-2H3,(H3,14,15,16);1H
InChIKeyHSDLMSDPEILISH-UHFFFAOYSA-N
MW381.65 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111069239) has the molecular formula C12H17ClIN3O and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111069239
Molecular FormulaC12H17ClIN3O
Molecular Weight381.65 g/mol
Exact Mass381.01
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C2CC2C)cc1Cl.I
InChIInChI=1S/C12H16ClN3O.HI/c1-7-5-10(7)16-12(14)15-8-3-4-11(17-2)9(13)6-8;/h3-4,6-7,10H,5H2,1-2H3,(H3,14,15,16);1H
InChIKeyHSDLMSDPEILISH-UHFFFAOYSA-N
XLogP3.10
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 53.10
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-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
2-(2-benzylcyclopropyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 119148305
1-(3-chloro-4-methoxyphenyl)-2-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]guanidine
CID 122097961
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-chloro-4-methoxyphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819302
1-(3-chloro-4-methoxyphenyl)-2-[3-(2-fluorophenyl)cyclobutyl]guanidine
CID 120671586
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
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
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111069239) is 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/C2CC2C)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is HSDLMSDPEILISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O.HI/c1-7-5-10(7)16-12(14)15-8-3-4-11(17-2)9(13)6-8;/h3-4,6-7,10H,5H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 381.65 g/mol, XLogP of 3.10, 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-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).