1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C20H32N4O3S — CID 111878587

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C20H32N4O3S/c1-21-19(22-13-16-4-5-17(25-2)12-18(16)26-3)23-14-20(6-11-28-15-20)24-7-9-27-10-8-24/h4-5,12H,6-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyNZRQKZVKEITMNJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.58
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111878587) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111878587
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C20H32N4O3S/c1-21-19(22-13-16-4-5-17(25-2)12-18(16)26-3)23-14-20(6-11-28-15-20)24-7-9-27-10-8-24/h4-5,12H,6-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyNZRQKZVKEITMNJ-UHFFFAOYSA-N
XLogP1.58
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111689985
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111686135
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111591222
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
CID 111132861

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111878587) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC)cc1OC)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is NZRQKZVKEITMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-21-19(22-13-16-4-5-17(25-2)12-18(16)26-3)23-14-20(6-11-28-15-20)24-7-9-27-10-8-24/h4-5,12H,6-11,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 408.57 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111878587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).