1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide

C21H30IN3O2 — CID 111182561

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(C)cc1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17-6-10-20(11-7-17)26-15-5-4-14-23-21(22-2)24-16-18-8-12-19(25-3)13-9-18;/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZNQVKNVQHOEQPZ-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.15
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111182561) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
PubChem CID111182561
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(C)cc1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17-6-10-20(11-7-17)26-15-5-4-14-23-21(22-2)24-16-18-8-12-19(25-3)13-9-18;/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZNQVKNVQHOEQPZ-UHFFFAOYSA-N
XLogP4.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.15
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-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377997
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide (CID 111182561) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide is C/N=C(\NCCCCOc1ccc(C)cc1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is ZNQVKNVQHOEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-17-6-10-20(11-7-17)26-15-5-4-14-23-21(22-2)24-16-18-8-12-19(25-3)13-9-18;/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111182561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).