1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

C21H30IN3O2 — CID 111250832

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCc1ccccc1)NCc1cccc(OC)c1.I
InChIInChI=1S/C21H29N3O2.HI/c1-22-21(24-17-19-10-6-11-20(16-19)25-2)23-13-7-14-26-15-12-18-8-4-3-5-9-18;/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDVTYLOYSMXWPQ-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.63
Rot. Bonds10

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111250832) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111250832
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCc1ccccc1)NCc1cccc(OC)c1.I
InChIInChI=1S/C21H29N3O2.HI/c1-22-21(24-17-19-10-6-11-20(16-19)25-2)23-13-7-14-26-15-12-18-8-4-3-5-9-18;/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDVTYLOYSMXWPQ-UHFFFAOYSA-N
XLogP3.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
2-methyl-1-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250081
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (CID 111250832) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCCc1ccccc1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NDVTYLOYSMXWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-22-21(24-17-19-10-6-11-20(16-19)25-2)23-13-7-14-26-15-12-18-8-4-3-5-9-18;/h3-6,8-11,16H,7,12-15,17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111250832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).