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

C17H30IN3O — CID 111178713

IUPAC2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOCc1ccccc1)NCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-15(2)13-20-17(18-3)19-11-7-8-12-21-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXKDXYPKJXREFNX-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.42
Rot. Bonds9

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

2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111178713) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111178713
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOCc1ccccc1)NCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-15(2)13-20-17(18-3)19-11-7-8-12-21-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXKDXYPKJXREFNX-UHFFFAOYSA-N
XLogP3.42
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-phenylpropyl)guanidine
CID 111342493
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111178713) is 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is C/N=C(/NCCCCOCc1ccccc1)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is XKDXYPKJXREFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-15(2)13-20-17(18-3)19-11-7-8-12-21-14-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111178713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).