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

C20H30N4O — CID 109395432

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCCN(c2ccccc2)C1
InChIInChI=1S/C20H30N4O/c1-21-20(22-12-9-17-10-14-25-15-11-17)23-18-6-5-13-24(16-18)19-7-3-2-4-8-19/h2-4,7-8,10,18H,5-6,9,11-16H2,1H3,(H2,21,22,23)
InChIKeyFFPRAKKCTGGFSG-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.56
Rot. Bonds5

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine (PubChem CID 109395432) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
PubChem CID109395432
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC1CCCN(c2ccccc2)C1
InChIInChI=1S/C20H30N4O/c1-21-20(22-12-9-17-10-14-25-15-11-17)23-18-6-5-13-24(16-18)19-7-3-2-4-8-19/h2-4,7-8,10,18H,5-6,9,11-16H2,1H3,(H2,21,22,23)
InChIKeyFFPRAKKCTGGFSG-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395222
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394946
1-cyclopentyl-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391303
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109395124
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395123
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 109392238
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
CID 109395578
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
methyl 4-[[N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109394935
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine (CID 109395432) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine is C/N=C(\NCCC1=CCOCC1)NC1CCCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine?
The InChIKey is FFPRAKKCTGGFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-21-20(22-12-9-17-10-14-25-15-11-17)23-18-6-5-13-24(16-18)19-7-3-2-4-8-19/h2-4,7-8,10,18H,5-6,9,11-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine has a molecular weight of 342.49 g/mol, XLogP of 2.56, 5 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]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine is sourced from PubChem (CID 109395432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).