2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C17H33IN6O — CID 111315903

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C17H32N6O.HI/c1-17(2,23-8-10-24-11-9-23)14-20-16(18-3)19-7-5-6-15-12-21-22(4)13-15;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H
InChIKeyQGBHTNDBEGWSDZ-UHFFFAOYSA-N
MW464.40 g/mol
LogP1.25
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111315903) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111315903
Molecular FormulaC17H33IN6O
Molecular Weight464.40 g/mol
Exact Mass464.18
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C17H32N6O.HI/c1-17(2,23-8-10-24-11-9-23)14-20-16(18-3)19-7-5-6-15-12-21-22(4)13-15;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H
InChIKeyQGBHTNDBEGWSDZ-UHFFFAOYSA-N
XLogP1.25
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138396
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774841
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111196914
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284883
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111310061
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
CID 111384827
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111315903) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is QGBHTNDBEGWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-17(2,23-8-10-24-11-9-23)14-20-16(18-3)19-7-5-6-15-12-21-22(4)13-15;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111315903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).