1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide

C19H30IN5 — CID 111198913

IUPAC1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-3-20-19(21-12-7-11-18-9-5-4-6-10-18)22-15-17(2)16-24-14-8-13-23-24;/h4-6,8-10,13-14,17H,3,7,11-12,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyJTZZMQJAEZCGAQ-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.33
Rot. Bonds9

About 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198913) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111198913
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-3-20-19(21-12-7-11-18-9-5-4-6-10-18)22-15-17(2)16-24-14-8-13-23-24;/h4-6,8-10,13-14,17H,3,7,11-12,15-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyJTZZMQJAEZCGAQ-UHFFFAOYSA-N
XLogP3.33
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.33
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

1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111161598
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propylguanidine
CID 111226135
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111574981
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
1-ethyl-3-(2-methoxyethyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110942411
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109408465
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904483
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111400290
1-tert-butyl-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110967020

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198913) is 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Cn1cccn1)NCCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JTZZMQJAEZCGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-3-20-19(21-12-7-11-18-9-5-4-6-10-18)22-15-17(2)16-24-14-8-13-23-24;/h4-6,8-10,13-14,17H,3,7,11-12,15-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).