1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine

C20H28N4O — CID 110970785

IUPAC1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25-17(2)18-10-5-4-6-11-18/h4-8,10-13,17H,3,9,14-16H2,1-2H3,(H2,21,23,24)
InChIKeyCOQWJTZQVLJXPL-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine

1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110970785) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110970785
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25-17(2)18-10-5-4-6-11-18/h4-8,10-13,17H,3,9,14-16H2,1-2H3,(H2,21,23,24)
InChIKeyCOQWJTZQVLJXPL-UHFFFAOYSA-N
XLogP3.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.30
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-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402729
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111403383
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403271
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine (CID 110970785) is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is COQWJTZQVLJXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-21-20(24-16-19-12-7-8-13-22-19)23-14-9-15-25-17(2)18-10-5-4-6-11-18/h4-8,10-13,17H,3,9,14-16H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine?
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 340.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110970785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).