2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide

C17H30IN3O — CID 111178273

IUPAC2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-14(2)10-19-17(18-4)20-11-15(3)12-21-13-16-8-6-5-7-9-16;/h5-9,14-15H,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyAWDIRHBELLJWDP-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.28
Rot. Bonds8

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

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178273) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178273
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)C)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-14(2)10-19-17(18-4)20-11-15(3)12-21-13-16-8-6-5-7-9-16;/h5-9,14-15H,10-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyAWDIRHBELLJWDP-UHFFFAOYSA-N
XLogP3.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111953372
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111355494
N,N-dimethyl-2-[[[(2-methyl-3-phenylmethoxypropyl)amino]-(2-methylpropylamino)methylidene]amino]acetamide
CID 111777508
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522490
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905826
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178273) is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)C)NCC(C)COCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is AWDIRHBELLJWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-14(2)10-19-17(18-4)20-11-15(3)12-21-13-16-8-6-5-7-9-16;/h5-9,14-15H,10-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).