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

C16H25IN6O — CID 111906378

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCCn1cccn1.I
InChIInChI=1S/C16H24N6O.HI/c1-3-17-16(18-9-5-11-22-12-6-10-20-22)19-13-14-7-4-8-15(21-14)23-2;/h4,6-8,10,12H,3,5,9,11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDUAYIWNMVYQVMI-UHFFFAOYSA-N
MW444.32 g/mol
LogP2.05
Rot. Bonds8

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

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906378) has the molecular formula C16H25IN6O and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111906378
Molecular FormulaC16H25IN6O
Molecular Weight444.32 g/mol
Exact Mass444.11
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCCn1cccn1.I
InChIInChI=1S/C16H24N6O.HI/c1-3-17-16(18-9-5-11-22-12-6-10-20-22)19-13-14-7-4-8-15(21-14)23-2;/h4,6-8,10,12H,3,5,9,11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDUAYIWNMVYQVMI-UHFFFAOYSA-N
XLogP2.05
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-methyl-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906373
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851038
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628288
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864492
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417
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 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906378) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)n1)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is DUAYIWNMVYQVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.HI/c1-3-17-16(18-9-5-11-22-12-6-10-20-22)19-13-14-7-4-8-15(21-14)23-2;/h4,6-8,10,12H,3,5,9,11,13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 444.32 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).