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

C21H33N3O2 — CID 109393638

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCC1=CCOCC1
InChIInChI=1S/C21H33N3O2/c1-5-22-20(23-13-10-17-11-14-25-15-12-17)24-16-18-8-6-7-9-19(18)26-21(2,3)4/h6-9,11H,5,10,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyJXZGIQPDSHHIRP-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.66
Rot. Bonds7

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 109393638) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID109393638
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCC1=CCOCC1
InChIInChI=1S/C21H33N3O2/c1-5-22-20(23-13-10-17-11-14-25-15-12-17)24-16-18-8-6-7-9-19(18)26-21(2,3)4/h6-9,11H,5,10,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyJXZGIQPDSHHIRP-UHFFFAOYSA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.66
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'}

Analyze 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396072
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109396437
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109396568
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396074
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine
CID 109395900
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690318
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109392453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 109393638) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is JXZGIQPDSHHIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-22-20(23-13-10-17-11-14-25-15-12-17)24-16-18-8-6-7-9-19(18)26-21(2,3)4/h6-9,11H,5,10,12-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 359.51 g/mol, XLogP of 3.66, 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-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 109393638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).