1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C21H30N4O2 — CID 111224465

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCOCC
InChIInChI=1S/C21H30N4O2/c1-3-22-21(24-13-8-14-26-4-2)25-16-18-9-7-11-20(15-18)27-17-19-10-5-6-12-23-19/h5-7,9-12,15H,3-4,8,13-14,16-17H2,1-2H3,(H2,22,24,25)
InChIKeyRWMVOFMXYBOBLU-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.14
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111224465) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111224465
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCOCC
InChIInChI=1S/C21H30N4O2/c1-3-22-21(24-13-8-14-26-4-2)25-16-18-9-7-11-20(15-18)27-17-19-10-5-6-12-23-19/h5-7,9-12,15H,3-4,8,13-14,16-17H2,1-2H3,(H2,22,24,25)
InChIKeyRWMVOFMXYBOBLU-UHFFFAOYSA-N
XLogP3.14
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111340831
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280356
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111146839
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111224465) is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is RWMVOFMXYBOBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-22-21(24-13-8-14-26-4-2)25-16-18-9-7-11-20(15-18)27-17-19-10-5-6-12-23-19/h5-7,9-12,15H,3-4,8,13-14,16-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111224465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).