1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

C21H37IN4O2 — CID 111993524

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(CCCOC)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-16-20(26)18-8-6-17(2)7-9-18)24-19-10-13-25(14-11-19)12-5-15-27-3;/h6-9,19-20,26H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYPMDNGIHISJGHI-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.70
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111993524) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111993524
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(CCCOC)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-16-20(26)18-8-6-17(2)7-9-18)24-19-10-13-25(14-11-19)12-5-15-27-3;/h6-9,19-20,26H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyYPMDNGIHISJGHI-UHFFFAOYSA-N
XLogP2.70
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993538
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111991887
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine
CID 111995191
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (CID 111993524) is 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)NC1CCN(CCCOC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is YPMDNGIHISJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-16-20(26)18-8-6-17(2)7-9-18)24-19-10-13-25(14-11-19)12-5-15-27-3;/h6-9,19-20,26H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111993524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).