1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C20H34N4O — CID 111317520

IUPAC1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCOc1cccc(C)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H34N4O/c1-5-21-20(23-18-9-12-24(13-10-18)16(2)3)22-11-14-25-19-8-6-7-17(4)15-19/h6-8,15-16,18H,5,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyCGSDWPJSVQOFKJ-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.80
Rot. Bonds7

About 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317520) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317520
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCOc1cccc(C)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C20H34N4O/c1-5-21-20(23-18-9-12-24(13-10-18)16(2)3)22-11-14-25-19-8-6-7-17(4)15-19/h6-8,15-16,18H,5,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyCGSDWPJSVQOFKJ-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316249
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774895
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774921
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109387425
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317520) is 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CCOc1cccc(C)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is CGSDWPJSVQOFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-21-20(23-18-9-12-24(13-10-18)16(2)3)22-11-14-25-19-8-6-7-17(4)15-19/h6-8,15-16,18H,5,9-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).