2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

C22H32IN3O2 — CID 111417746

IUPAC2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCCOc1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-23-22(25-16-10-18-27-21-13-6-3-7-14-21)24-15-8-9-17-26-19-20-11-4-2-5-12-20;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H
InChIKeyNRFYRZFGXHMCMP-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.24
Rot. Bonds12

About 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111417746) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111417746
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCCCOc1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-23-22(25-16-10-18-27-21-13-6-3-7-14-21)24-15-8-9-17-26-19-20-11-4-2-5-12-20;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H
InChIKeyNRFYRZFGXHMCMP-UHFFFAOYSA-N
XLogP4.24
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.24
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

2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111417746) is 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)NCCCOc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is NRFYRZFGXHMCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-23-22(25-16-10-18-27-21-13-6-3-7-14-21)24-15-8-9-17-26-19-20-11-4-2-5-12-20;/h2-7,11-14H,8-10,15-19H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111417746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).