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

C20H31N3O2 — CID 109392002

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C20H31N3O2/c1-4-21-20(22-13-10-17-11-14-24-15-12-17)23(3)16-18-6-8-19(9-7-18)25-5-2/h6-9,11H,4-5,10,12-16H2,1-3H3,(H,21,22)
InChIKeyPSTNNLRZNBYWCN-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.22
Rot. Bonds8

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

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 109392002) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID109392002
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C20H31N3O2/c1-4-21-20(22-13-10-17-11-14-24-15-12-17)23(3)16-18-6-8-19(9-7-18)25-5-2/h6-9,11H,4-5,10,12-16H2,1-3H3,(H,21,22)
InChIKeyPSTNNLRZNBYWCN-UHFFFAOYSA-N
XLogP3.22
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109393021
1-[2-(3-chlorophenoxy)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109393027
2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 109391363
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 111275675
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111274737
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392035
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (CID 109392002) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CCC1=CCOCC1)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is PSTNNLRZNBYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-21-20(22-13-10-17-11-14-24-15-12-17)23(3)16-18-6-8-19(9-7-18)25-5-2/h6-9,11H,4-5,10,12-16H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 345.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 109392002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).