1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C15H22IN5 — CID 111046491

IUPAC1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCn1cccn1)NCCc1ccccc1
InChIInChI=1S/C15H21N5.HI/c16-15(17-9-4-12-20-13-5-10-19-20)18-11-8-14-6-2-1-3-7-14;/h1-3,5-7,10,13H,4,8-9,11-12H2,(H3,16,17,18);1H
InChIKeyVXXQNJKCAOULGL-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.04
Rot. Bonds7

About 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111046491) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111046491
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCn1cccn1)NCCc1ccccc1
InChIInChI=1S/C15H21N5.HI/c16-15(17-9-4-12-20-13-5-10-19-20)18-11-8-14-6-2-1-3-7-14;/h1-3,5-7,10,13H,4,8-9,11-12H2,(H3,16,17,18);1H
InChIKeyVXXQNJKCAOULGL-UHFFFAOYSA-N
XLogP2.04
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.04
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-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119
1-phenyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110912588
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
N-(2-phenylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 112684820
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111046491) is 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CCCn1cccn1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VXXQNJKCAOULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c16-15(17-9-4-12-20-13-5-10-19-20)18-11-8-14-6-2-1-3-7-14;/h1-3,5-7,10,13H,4,8-9,11-12H2,(H3,16,17,18);1H.
What are the key properties of 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111046491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).