1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C14H21ClIN3O2 — CID 111041882

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC2CCCO2)cc1Cl.I
InChIInChI=1S/C14H20ClN3O2.HI/c1-19-13-5-4-10(9-12(13)15)18-14(16)17-7-6-11-3-2-8-20-11;/h4-5,9,11H,2-3,6-8H2,1H3,(H3,16,17,18);1H
InChIKeyCFVZMXGSKZFLQD-UHFFFAOYSA-N
MW425.70 g/mol
LogP3.26
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111041882) has the molecular formula C14H21ClIN3O2 and a molecular weight of 425.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111041882
Molecular FormulaC14H21ClIN3O2
Molecular Weight425.70 g/mol
Exact Mass425.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCC2CCCO2)cc1Cl.I
InChIInChI=1S/C14H20ClN3O2.HI/c1-19-13-5-4-10(9-12(13)15)18-14(16)17-7-6-11-3-2-8-20-11;/h4-5,9,11H,2-3,6-8H2,1H3,(H3,16,17,18);1H
InChIKeyCFVZMXGSKZFLQD-UHFFFAOYSA-N
XLogP3.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 53.26
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-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036014
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111041882) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCC2CCCO2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CFVZMXGSKZFLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.HI/c1-19-13-5-4-10(9-12(13)15)18-14(16)17-7-6-11-3-2-8-20-11;/h4-5,9,11H,2-3,6-8H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 425.70 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).