1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C22H28IN5 — CID 110953005

IUPAC1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-18-20(17-27(26-18)21-13-7-4-8-14-21)12-9-15-24-22(23-2)25-16-19-10-5-3-6-11-19;/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMOUVBMRNDTABJ-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.10
Rot. Bonds7

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

1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 110953005) has the molecular formula C22H28IN5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID110953005
Molecular FormulaC22H28IN5
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Name1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1.I
InChIInChI=1S/C22H27N5.HI/c1-18-20(17-27(26-18)21-13-7-4-8-14-21)12-9-15-24-22(23-2)25-16-19-10-5-3-6-11-19;/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyQMOUVBMRNDTABJ-UHFFFAOYSA-N
XLogP4.10
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393481
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111200560
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111361270
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851585
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522859
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111865743
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111404194
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111534287
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110995945
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668931
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017857
2-methyl-1-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528559

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 110953005) is 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is QMOUVBMRNDTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.HI/c1-18-20(17-27(26-18)21-13-7-4-8-14-21)12-9-15-24-22(23-2)25-16-19-10-5-3-6-11-19;/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 489.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110953005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).