1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C17H27IN6O — CID 111605132

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C17H26N6O.HI/c1-5-18-16(21-13-17(2,3)24-4)20-12-14-7-9-19-15(11-14)23-10-6-8-22-23;/h6-11H,5,12-13H2,1-4H3,(H2,18,20,21);1H
InChIKeyKSWFDMNNPVTJST-UHFFFAOYSA-N
MW458.35 g/mol
LogP2.37
Rot. Bonds7

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111605132) has the molecular formula C17H27IN6O and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111605132
Molecular FormulaC17H27IN6O
Molecular Weight458.35 g/mol
Exact Mass458.13
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C17H26N6O.HI/c1-5-18-16(21-13-17(2,3)24-4)20-12-14-7-9-19-15(11-14)23-10-6-8-22-23;/h6-11H,5,12-13H2,1-4H3,(H2,18,20,21);1H
InChIKeyKSWFDMNNPVTJST-UHFFFAOYSA-N
XLogP2.37
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111607005
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-ethyl-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607112
1-cyclohexyl-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110956930
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111216673
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111876464
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111239657
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871173
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111605132) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCC(C)(C)OC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is KSWFDMNNPVTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.HI/c1-5-18-16(21-13-17(2,3)24-4)20-12-14-7-9-19-15(11-14)23-10-6-8-22-23;/h6-11H,5,12-13H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 458.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).