2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C17H21ClIN3O2 — CID 111044381

IUPAC2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ccccc2Cl)cc1OC.I
InChIInChI=1S/C17H20ClN3O2.HI/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyPRVDUXALXRYWAT-UHFFFAOYSA-N
MW461.73 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111044381) has the molecular formula C17H21ClIN3O2 and a molecular weight of 461.73 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111044381
Molecular FormulaC17H21ClIN3O2
Molecular Weight461.73 g/mol
Exact Mass461.04
IUPAC Name2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2ccccc2Cl)cc1OC.I
InChIInChI=1S/C17H20ClN3O2.HI/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H
InChIKeyPRVDUXALXRYWAT-UHFFFAOYSA-N
XLogP3.94
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.73
LogP ≤ 53.94
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-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-[2-(2-chlorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110925966
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111044381) is 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2ccccc2Cl)cc1OC.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is PRVDUXALXRYWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.HI/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18;/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 461.73 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111044381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).