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

C19H37IN4O — CID 109392711

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC1=CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-3-20-19(22-12-8-18-9-15-24-16-10-18)21-11-6-14-23-13-5-4-7-17(23)2;/h9,17H,3-8,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGNAGAJIDRLXWBY-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.16
Rot. Bonds8

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109392711) has the molecular formula C19H37IN4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109392711
Molecular FormulaC19H37IN4O
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC1=CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-3-20-19(22-12-8-18-9-15-24-16-10-18)21-11-6-14-23-13-5-4-7-17(23)2;/h9,17H,3-8,10-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGNAGAJIDRLXWBY-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109391941
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 109392448
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 109391942
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 109393453
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 109392948
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925929
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 109392711) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCC1C)NCCC1=CCOCC1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GNAGAJIDRLXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O.HI/c1-3-20-19(22-12-8-18-9-15-24-16-10-18)21-11-6-14-23-13-5-4-7-17(23)2;/h9,17H,3-8,10-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109392711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).