1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine

C21H40N4O3 — CID 111397882

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C21H40N4O3/c1-22-21(23-9-5-12-28-19-6-3-2-4-7-19)24-16-20(18-8-13-27-17-18)25-10-14-26-15-11-25/h18-20H,2-17H2,1H3,(H2,22,23,24)
InChIKeyXFGHJMABZBZYLI-UHFFFAOYSA-N
MW396.58 g/mol
LogP1.63
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine (PubChem CID 111397882) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
PubChem CID111397882
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C21H40N4O3/c1-22-21(23-9-5-12-28-19-6-3-2-4-7-19)24-16-20(18-8-13-27-17-18)25-10-14-26-15-11-25/h18-20H,2-17H2,1H3,(H2,22,23,24)
InChIKeyXFGHJMABZBZYLI-UHFFFAOYSA-N
XLogP1.63
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.63
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-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 111399761
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111399760
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
CID 111288827
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111398268
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 109482441
2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111937506
1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111255352
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326635
1-(4-cycloheptyloxybutyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111765401
1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine (CID 111397882) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The InChIKey is XFGHJMABZBZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-22-21(23-9-5-12-28-19-6-3-2-4-7-19)24-16-20(18-8-13-27-17-18)25-10-14-26-15-11-25/h18-20H,2-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine is sourced from PubChem (CID 111397882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).