2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide

C17H33IN6 — CID 111953932

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnn1C)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-14(2)11-16(23-9-5-6-10-23)13-20-17(18-3)19-12-15-7-8-21-22(15)4;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyCJBNRBXSEPUNKZ-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.21
Rot. Bonds7

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

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide (PubChem CID 111953932) has the molecular formula C17H33IN6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
PubChem CID111953932
Molecular FormulaC17H33IN6
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnn1C)NCC(CC(C)C)N1CCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-14(2)11-16(23-9-5-6-10-23)13-20-17(18-3)19-12-15-7-8-21-22(15)4;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyCJBNRBXSEPUNKZ-UHFFFAOYSA-N
XLogP2.21
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.21
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

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
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954299
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954054
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953689
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
1-[2-(diethylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953511
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125178
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-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide (CID 111953932) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide is C/N=C(/NCc1ccnn1C)NCC(CC(C)C)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?
The InChIKey is CJBNRBXSEPUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6.HI/c1-14(2)11-16(23-9-5-6-10-23)13-20-17(18-3)19-12-15-7-8-21-22(15)4;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111953932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).