2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide

C20H39IN4O2 — CID 109395751

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(CCOC(C)C)CC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-4-21-20(22-10-5-18-8-14-25-15-9-18)23-19-6-11-24(12-7-19)13-16-26-17(2)3;/h8,17,19H,4-7,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZZBOIWZZGNVGKJ-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.79
Rot. Bonds9

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 109395751) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID109395751
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(CCOC(C)C)CC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-4-21-20(22-10-5-18-8-14-25-15-9-18)23-19-6-11-24(12-7-19)13-16-26-17(2)3;/h8,17,19H,4-7,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyZZBOIWZZGNVGKJ-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109406321
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996570
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 109395475
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
CID 109394964
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (CID 109395751) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC1CCN(CCOC(C)C)CC1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is ZZBOIWZZGNVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-4-21-20(22-10-5-18-8-14-25-15-9-18)23-19-6-11-24(12-7-19)13-16-26-17(2)3;/h8,17,19H,4-7,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 109395751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).