1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H42N4O3 — CID 111642986

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C21H42N4O3/c1-4-22-21(23-9-5-11-25-15-18(2)28-19(3)16-25)24-10-6-12-27-17-20-7-13-26-14-8-20/h18-20H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyXNTUPNNZRKJSGU-UHFFFAOYSA-N
MW398.59 g/mol
LogP1.87
Rot. Bonds11

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642986) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642986
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C21H42N4O3/c1-4-22-21(23-9-5-11-25-15-18(2)28-19(3)16-25)24-10-6-12-27-17-20-7-13-26-14-8-20/h18-20H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyXNTUPNNZRKJSGU-UHFFFAOYSA-N
XLogP1.87
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 51.87
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-(3-butoxypropyl)-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 111238939
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111401925
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643949
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111643513
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642986) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOCC1)NCCCN1CC(C)OC(C)C1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is XNTUPNNZRKJSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-4-22-21(23-9-5-11-25-15-18(2)28-19(3)16-25)24-10-6-12-27-17-20-7-13-26-14-8-20/h18-20H,4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 398.59 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).