2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4O — CID 111316249

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-6-22-21(24-19-7-10-25(11-8-19)16(2)3)23-9-12-26-20-14-17(4)13-18(5)15-20;/h13-16,19H,6-12H2,1-5H3,(H2,22,23,24);1H
InChIKeyWRSRYWWMDMXLLQ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.73
Rot. Bonds7

About 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111316249) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111316249
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-6-22-21(24-19-7-10-25(11-8-19)16(2)3)23-9-12-26-20-14-17(4)13-18(5)15-20;/h13-16,19H,6-12H2,1-5H3,(H2,22,23,24);1H
InChIKeyWRSRYWWMDMXLLQ-UHFFFAOYSA-N
XLogP3.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774921
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830404
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319213
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111319344
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774895

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111316249) is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is WRSRYWWMDMXLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-6-22-21(24-19-7-10-25(11-8-19)16(2)3)23-9-12-26-20-14-17(4)13-18(5)15-20;/h13-16,19H,6-12H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111316249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).