1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C15H34IN5O — CID 111605406

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)NCC(C)(C)OC.I
InChIInChI=1S/C15H33N5O.HI/c1-13(20-9-7-19(5)8-10-20)11-17-14(16-4)18-12-15(2,3)21-6;/h13H,7-12H2,1-6H3,(H2,16,17,18);1H
InChIKeyZYAVGLGDHOXZKN-UHFFFAOYSA-N
MW427.38 g/mol
LogP0.83
Rot. Bonds6

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111605406) has the molecular formula C15H34IN5O and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111605406
Molecular FormulaC15H34IN5O
Molecular Weight427.38 g/mol
Exact Mass427.18
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)NCC(C)(C)OC.I
InChIInChI=1S/C15H33N5O.HI/c1-13(20-9-7-19(5)8-10-20)11-17-14(16-4)18-12-15(2,3)21-6;/h13H,7-12H2,1-6H3,(H2,16,17,18);1H
InChIKeyZYAVGLGDHOXZKN-UHFFFAOYSA-N
XLogP0.83
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111315509
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109464919
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111605609
1-(2-ethylbutyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111986944
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111605406) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCC(C)N1CCN(C)CC1)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZYAVGLGDHOXZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5O.HI/c1-13(20-9-7-19(5)8-10-20)11-17-14(16-4)18-12-15(2,3)21-6;/h13H,7-12H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 427.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111605406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).