2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine

C17H20ClN3O2 — CID 111821629

IUPAC2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClN3O2/c1-12(23-16-5-3-4-13(18)10-16)11-20-17(19)21-14-6-8-15(22-2)9-7-14/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyMYMSMBGSMDYBBC-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine

2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111821629) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111821629
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClN3O2/c1-12(23-16-5-3-4-13(18)10-16)11-20-17(19)21-14-6-8-15(22-2)9-7-14/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyMYMSMBGSMDYBBC-UHFFFAOYSA-N
XLogP3.54
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.54
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'}

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Related Compounds

2-[2-(2-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821479
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111821605
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820505
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111820308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine (CID 111821629) is 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC(C)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is MYMSMBGSMDYBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12(23-16-5-3-4-13(18)10-16)11-20-17(19)21-14-6-8-15(22-2)9-7-14/h3-10,12H,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 333.82 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111821629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).