2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C21H32N4O — CID 109395475

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H32N4O/c1-3-22-21(23-12-8-18-10-14-26-15-11-18)24-19-9-13-25(16-19)20-6-4-17(2)5-7-20/h4-7,10,19H,3,8-9,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyGTXNBLYXYNMUGA-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 109395475) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID109395475
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H32N4O/c1-3-22-21(23-12-8-18-10-14-26-15-11-18)24-19-9-13-25(16-19)20-6-4-17(2)5-7-20/h4-7,10,19H,3,8-9,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyGTXNBLYXYNMUGA-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
CID 109394964
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 109395263
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394944
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923590
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 109395475) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCC1=CCOCC1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is GTXNBLYXYNMUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-3-22-21(23-12-8-18-10-14-26-15-11-18)24-19-9-13-25(16-19)20-6-4-17(2)5-7-20/h4-7,10,19H,3,8-9,11-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 356.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 109395475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).