1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C22H31ClIN3O4 — CID 111683431

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCC(C)Oc2ccccc2OC)cc1OC.I
InChIInChI=1S/C22H30ClN3O4.HI/c1-6-29-21-17(23)11-16(12-20(21)28-5)14-26-22(24-3)25-13-15(2)30-19-10-8-7-9-18(19)27-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26);1H
InChIKeyQJPRSLDARWGLII-UHFFFAOYSA-N
MW563.86 g/mol
LogP4.51
Rot. Bonds10

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111683431) has the molecular formula C22H31ClIN3O4 and a molecular weight of 563.86 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111683431
Molecular FormulaC22H31ClIN3O4
Molecular Weight563.86 g/mol
Exact Mass563.10
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCC(C)Oc2ccccc2OC)cc1OC.I
InChIInChI=1S/C22H30ClN3O4.HI/c1-6-29-21-17(23)11-16(12-20(21)28-5)14-26-22(24-3)25-13-15(2)30-19-10-8-7-9-18(19)27-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26);1H
InChIKeyQJPRSLDARWGLII-UHFFFAOYSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.86
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864704
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111518278
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111711285
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111683431) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is CCOc1c(Cl)cc(CN/C(=N/C)NCC(C)Oc2ccccc2OC)cc1OC.I.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJPRSLDARWGLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4.HI/c1-6-29-21-17(23)11-16(12-20(21)28-5)14-26-22(24-3)25-13-15(2)30-19-10-8-7-9-18(19)27-4;/h7-12,15H,6,13-14H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 563.86 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111683431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).