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

C21H34N4O2S — CID 111288827

IUPAC2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSc1ccccc1)NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C21H34N4O2S/c1-22-21(23-9-5-15-28-19-6-3-2-4-7-19)24-16-20(18-8-12-27-17-18)25-10-13-26-14-11-25/h2-4,6-7,18,20H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyUFEIZRQEDOHIGS-UHFFFAOYSA-N
MW406.60 g/mol
LogP2.07
Rot. Bonds9

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

2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine (PubChem CID 111288827) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
PubChem CID111288827
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSc1ccccc1)NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C21H34N4O2S/c1-22-21(23-9-5-15-28-19-6-3-2-4-7-19)24-16-20(18-8-12-27-17-18)25-10-13-26-14-11-25/h2-4,6-7,18,20H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyUFEIZRQEDOHIGS-UHFFFAOYSA-N
XLogP2.07
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.07
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

2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326635
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 111399761
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111399760
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 111397882
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111865217
2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111937506
(2S)-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-2-phenylbutanamide
CID 94150246
1-(1-adamantylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111255352
2-methyl-1-(4-methylsulfanylbutyl)-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111629311
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825
3-benzyl-N'-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724800
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111837832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine (CID 111288827) is 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine is C/N=C(\NCCCSc1ccccc1)NCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine?
The InChIKey is UFEIZRQEDOHIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-22-21(23-9-5-15-28-19-6-3-2-4-7-19)24-16-20(18-8-12-27-17-18)25-10-13-26-14-11-25/h2-4,6-7,18,20H,5,8-17H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine?
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine has a molecular weight of 406.60 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(3-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111288827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).