1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine

C22H32N4O3 — CID 111685950

IUPAC1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-23-22(25-14-18(3)29-20-8-6-7-17(2)13-20)26-16-19-9-10-21(24-15-19)28-12-11-27-4/h6-10,13,15,18H,5,11-12,14,16H2,1-4H3,(H2,23,25,26)
InChIKeyDKPLVRNRHZWCMY-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.94
Rot. Bonds11

About 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine

1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 111685950) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID111685950
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-23-22(25-14-18(3)29-20-8-6-7-17(2)13-20)26-16-19-9-10-21(24-15-19)28-12-11-27-4/h6-10,13,15,18H,5,11-12,14,16H2,1-4H3,(H2,23,25,26)
InChIKeyDKPLVRNRHZWCMY-UHFFFAOYSA-N
XLogP2.94
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111685392
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871401
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 109404443
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111845573
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111685701
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109409031

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine (CID 111685950) is 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is DKPLVRNRHZWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-23-22(25-14-18(3)29-20-8-6-7-17(2)13-20)26-16-19-9-10-21(24-15-19)28-12-11-27-4/h6-10,13,15,18H,5,11-12,14,16H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine?
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111685950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).