1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine

C21H44N4O3 — CID 111693892

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/CC(C)(C)N1CC(C)OC(C)C1)NCC
InChIInChI=1S/C21H44N4O3/c1-7-9-11-26-13-14-27-12-10-23-20(22-8-2)24-17-21(5,6)25-15-18(3)28-19(4)16-25/h18-19H,7-17H2,1-6H3,(H2,22,23,24)
InChIKeyLBBWVOJUCHDYEM-UHFFFAOYSA-N
MW400.61 g/mol
LogP2.26
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine

1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine (PubChem CID 111693892) has the molecular formula C21H44N4O3 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
PubChem CID111693892
Molecular FormulaC21H44N4O3
Molecular Weight400.61 g/mol
Exact Mass400.34
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCCCOCCOCCN/C(=N/CC(C)(C)N1CC(C)OC(C)C1)NCC
InChIInChI=1S/C21H44N4O3/c1-7-9-11-26-13-14-27-12-10-23-20(22-8-2)24-17-21(5,6)25-15-18(3)28-19(4)16-25/h18-19H,7-17H2,1-6H3,(H2,22,23,24)
InChIKeyLBBWVOJUCHDYEM-UHFFFAOYSA-N
XLogP2.26
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.26
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-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111895638
1-(2-butoxyethyl)-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315969
1-cyclopentyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
CID 110992479
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180154
2-(3-butoxypropyl)-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 111238939
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
CID 111693560
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354354
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111663834
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320386
1-(4-ethoxybutyl)-3-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111946003
1-ethyl-3-(2-methoxyethyl)-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110939301

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine (CID 111693892) is 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine is CCCCOCCOCCN/C(=N/CC(C)(C)N1CC(C)OC(C)C1)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is LBBWVOJUCHDYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O3/c1-7-9-11-26-13-14-27-12-10-23-20(22-8-2)24-17-21(5,6)25-15-18(3)28-19(4)16-25/h18-19H,7-17H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 400.61 g/mol, XLogP of 2.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 111693892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).