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

C17H32N4O — CID 109391942

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCC1=CCOCC1
InChIInChI=1S/C17H32N4O/c1-3-18-17(19-10-7-15-8-12-22-13-9-15)20-14-16-6-5-11-21(16)4-2/h8,16H,3-7,9-14H2,1-2H3,(H2,18,19,20)
InChIKeyQLIBXCJZVHBVAR-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.76
Rot. Bonds7

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 109391942) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID109391942
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCC1=CCOCC1
InChIInChI=1S/C17H32N4O/c1-3-18-17(19-10-7-15-8-12-22-13-9-15)20-14-16-6-5-11-21(16)4-2/h8,16H,3-7,9-14H2,1-2H3,(H2,18,19,20)
InChIKeyQLIBXCJZVHBVAR-UHFFFAOYSA-N
XLogP1.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.76
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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109391941
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109392711
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837222
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109392269
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111260379
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111261899
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111263073
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 109392448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 109391942) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC1CCCN1CC)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is QLIBXCJZVHBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O/c1-3-18-17(19-10-7-15-8-12-22-13-9-15)20-14-16-6-5-11-21(16)4-2/h8,16H,3-7,9-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 308.47 g/mol, XLogP of 1.76, 7 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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 109391942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).