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

C16H32IN7 — CID 111954054

IUPAC2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-14(13-23-9-7-21(3)8-10-23)11-18-16(17-2)19-12-15-5-6-20-22(15)4;/h5-6,14H,7-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOOXNPOYDCFOYGO-UHFFFAOYSA-N
MW449.39 g/mol
LogP0.59
Rot. Bonds6

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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954054) has the molecular formula C16H32IN7 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954054
Molecular FormulaC16H32IN7
Molecular Weight449.39 g/mol
Exact Mass449.18
IUPAC Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-14(13-23-9-7-21(3)8-10-23)11-18-16(17-2)19-12-15-5-6-20-22(15)4;/h5-6,14H,7-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOOXNPOYDCFOYGO-UHFFFAOYSA-N
XLogP0.59
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpyrazol-3-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111953582
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954341
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259950
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359063
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898503
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111953932
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955772
1-[2-(diethylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953511
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111622603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954054) is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OOXNPOYDCFOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7.HI/c1-14(13-23-9-7-21(3)8-10-23)11-18-16(17-2)19-12-15-5-6-20-22(15)4;/h5-6,14H,7-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.39 g/mol, XLogP of 0.59, 6 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-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).