2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C15H22ClIN6 — CID 111905546

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1cccn1.I
InChIInChI=1S/C15H21ClN6.HI/c1-2-17-15(18-7-3-9-22-10-4-8-21-22)20-12-13-5-6-14(16)19-11-13;/h4-6,8,10-11H,2-3,7,9,12H2,1H3,(H2,17,18,20);1H
InChIKeyOVCDKBTURHMJLD-UHFFFAOYSA-N
MW448.74 g/mol
LogP2.69
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905546) has the molecular formula C15H22ClIN6 and a molecular weight of 448.74 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905546
Molecular FormulaC15H22ClIN6
Molecular Weight448.74 g/mol
Exact Mass448.06
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1cccn1.I
InChIInChI=1S/C15H21ClN6.HI/c1-2-17-15(18-7-3-9-22-10-4-8-21-22)20-12-13-5-6-14(16)19-11-13;/h4-6,8,10-11H,2-3,7,9,12H2,1H3,(H2,17,18,20);1H
InChIKeyOVCDKBTURHMJLD-UHFFFAOYSA-N
XLogP2.69
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906077
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341050
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906347
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905546) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCCCn1cccn1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is OVCDKBTURHMJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6.HI/c1-2-17-15(18-7-3-9-22-10-4-8-21-22)20-12-13-5-6-14(16)19-11-13;/h4-6,8,10-11H,2-3,7,9,12H2,1H3,(H2,17,18,20);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 448.74 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).