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

C18H29IN6 — CID 111280988

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1cccnc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-20-18(22-11-8-17-7-5-9-19-14-17)21-10-6-12-24-16(3)13-15(2)23-24;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyNPTLHNTUVOQJMO-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.70
Rot. Bonds8

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

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111280988) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111280988
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1cccnc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-20-18(22-11-8-17-7-5-9-19-14-17)21-10-6-12-24-16(3)13-15(2)23-24;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyNPTLHNTUVOQJMO-UHFFFAOYSA-N
XLogP2.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837548
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111279555
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588633
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111280814
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111280988) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NCCc1cccnc1.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is NPTLHNTUVOQJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-4-20-18(22-11-8-17-7-5-9-19-14-17)21-10-6-12-24-16(3)13-15(2)23-24;/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111280988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).