1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H30IN3O3 — CID 111217564

IUPAC1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(24-15-18-7-4-5-8-20(18)26-3)23-13-6-14-27-16-17-9-11-19(25-2)12-10-17;/h4-5,7-12H,6,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYAVJTEJHWKODQD-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.59
Rot. Bonds10

About 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217564) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111217564
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccc(OC)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(24-15-18-7-4-5-8-20(18)26-3)23-13-6-14-27-16-17-9-11-19(25-2)12-10-17;/h4-5,7-12H,6,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYAVJTEJHWKODQD-UHFFFAOYSA-N
XLogP3.59
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401434
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109401435
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111218201
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111866444
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111217564) is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccc(OC)cc1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YAVJTEJHWKODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-22-21(24-15-18-7-4-5-8-20(18)26-3)23-13-6-14-27-16-17-9-11-19(25-2)12-10-17;/h4-5,7-12H,6,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).