1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H35N3O4 — CID 109460166

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCCO1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H35N3O4/c1-3-22-21(23-11-6-13-26-17-20-10-5-14-28-20)24-18-8-4-9-19(16-18)27-15-7-12-25-2/h4,8-9,16,20H,3,5-7,10-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyWHSFMULTMBACGM-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.07
Rot. Bonds13

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 109460166) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID109460166
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCCO1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H35N3O4/c1-3-22-21(23-11-6-13-26-17-20-10-5-14-28-20)24-18-8-4-9-19(16-18)27-15-7-12-25-2/h4,8-9,16,20H,3,5-7,10-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyWHSFMULTMBACGM-UHFFFAOYSA-N
XLogP3.07
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.07
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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 109461589
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
N-[3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109460119
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409645
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 109460166) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCCO1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is WHSFMULTMBACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-3-22-21(23-11-6-13-26-17-20-10-5-14-28-20)24-18-8-4-9-19(16-18)27-15-7-12-25-2/h4,8-9,16,20H,3,5-7,10-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 393.53 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 109460166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).