1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide

C20H39IN4O2 — CID 109396385

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCC1=CCOCC1)N1CCOCC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-4-18(5-2)19(24-10-14-26-15-11-24)16-23-20(21-3)22-9-6-17-7-12-25-13-8-17;/h7,18-19H,4-6,8-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyIJHPHFLUROCFIT-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.64
Rot. Bonds9

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide (PubChem CID 109396385) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
PubChem CID109396385
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCC1=CCOCC1)N1CCOCC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-4-18(5-2)19(24-10-14-26-15-11-24)16-23-20(21-3)22-9-6-17-7-12-25-13-8-17;/h7,18-19H,4-6,8-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyIJHPHFLUROCFIT-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 109392042
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 109392188
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111209741
1-(2,2-dicyclopropylethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 75482607
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111215323
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391369
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 109391376
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 109392083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide (CID 109396385) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NCCC1=CCOCC1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide?
The InChIKey is IJHPHFLUROCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-4-18(5-2)19(24-10-14-26-15-11-24)16-23-20(21-3)22-9-6-17-7-12-25-13-8-17;/h7,18-19H,4-6,8-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109396385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).