1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C23H29IN4O2 — CID 111682143

IUPAC1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C23H28N4O2.HI/c1-17(29-21-12-5-4-11-20(21)28-3)16-27-23(24-2)26-15-13-19-9-6-8-18-10-7-14-25-22(18)19;/h4-12,14,17H,13,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyISMMJVKYPSXZJQ-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.04
Rot. Bonds8

About 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111682143) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111682143
Molecular FormulaC23H29IN4O2
Molecular Weight520.42 g/mol
Exact Mass520.13
IUPAC Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C23H28N4O2.HI/c1-17(29-21-12-5-4-11-20(21)28-3)16-27-23(24-2)26-15-13-19-9-6-8-18-10-7-14-25-22(18)19;/h4-12,14,17H,13,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyISMMJVKYPSXZJQ-UHFFFAOYSA-N
XLogP4.04
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111339049
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111388472
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682689
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788526
2-methyl-1-(2-pyridin-2-ylethyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111193893
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682655
1-(3-methoxypropyl)-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 110976485
2-methyl-1-(3-methylbutan-2-yl)-3-(2-quinolin-8-ylethyl)guanidine
CID 111002709
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682656
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111682143) is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccc2cccnc12)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is ISMMJVKYPSXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-17(29-21-12-5-4-11-20(21)28-3)16-27-23(24-2)26-15-13-19-9-6-8-18-10-7-14-25-22(18)19;/h4-12,14,17H,13,15-16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111682143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).