2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

C20H32IN5 — CID 111200165

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCc1ccccc1.I
InChIInChI=1S/C20H31N5.HI/c1-4-21-20(22-13-8-12-19-10-6-5-7-11-19)23-14-9-15-25-18(3)16-17(2)24-25;/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKBVTZBZVYRNJLI-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.70
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111200165) has the molecular formula C20H32IN5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111200165
Molecular FormulaC20H32IN5
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCCc1ccccc1.I
InChIInChI=1S/C20H31N5.HI/c1-4-21-20(22-13-8-12-19-10-6-5-7-11-19)23-14-9-15-25-18(3)16-17(2)24-25;/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyKBVTZBZVYRNJLI-UHFFFAOYSA-N
XLogP3.70
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.70
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111280988
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111279555
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111280090
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837548
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111541779
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111200165) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCCc1ccccc1.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is KBVTZBZVYRNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.HI/c1-4-21-20(22-13-8-12-19-10-6-5-7-11-19)23-14-9-15-25-18(3)16-17(2)24-25;/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 469.42 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111200165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).