1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C17H30IN5O2 — CID 109393497

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCC1=CCOCC1.I
InChIInChI=1S/C17H29N5O2.HI/c1-4-18-16(19-8-5-14-6-9-24-10-7-14)20-13-17(2,23)15-11-21-22(3)12-15;/h6,11-12,23H,4-5,7-10,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyCAQWGUJLFYETOI-UHFFFAOYSA-N
MW463.36 g/mol
LogP1.54
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 109393497) has the molecular formula C17H30IN5O2 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID109393497
Molecular FormulaC17H30IN5O2
Molecular Weight463.36 g/mol
Exact Mass463.14
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCC1=CCOCC1.I
InChIInChI=1S/C17H29N5O2.HI/c1-4-18-16(19-8-5-14-6-9-24-10-7-14)20-13-17(2,23)15-11-21-22(3)12-15;/h6,11-12,23H,4-5,7-10,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyCAQWGUJLFYETOI-UHFFFAOYSA-N
XLogP1.54
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657045
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656054
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109392269
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656533
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655945
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657087
3-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111656341
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111656448
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111656454

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 109393497) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCC1=CCOCC1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is CAQWGUJLFYETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.HI/c1-4-18-16(19-8-5-14-6-9-24-10-7-14)20-13-17(2,23)15-11-21-22(3)12-15;/h6,11-12,23H,4-5,7-10,13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109393497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).