1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C22H36N4O3S — CID 111515106

IUPAC1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C22H36N4O3S/c1-23-21(25-17-22(30-3)8-12-28-13-9-22)24-16-20(26-10-14-29-15-11-26)18-4-6-19(27-2)7-5-18/h4-7,20H,8-17H2,1-3H3,(H2,23,24,25)
InChIKeyYFHILMLGNNNEDT-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.15
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111515106) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111515106
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC1(SC)CCOCC1
InChIInChI=1S/C22H36N4O3S/c1-23-21(25-17-22(30-3)8-12-28-13-9-22)24-16-20(26-10-14-29-15-11-26)18-4-6-19(27-2)7-5-18/h4-7,20H,8-17H2,1-3H3,(H2,23,24,25)
InChIKeyYFHILMLGNNNEDT-UHFFFAOYSA-N
XLogP2.15
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.15
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-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111309658
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111783923
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111837638
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572145
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111830180
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111515106) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is C/N=C(/NCC(c1ccc(OC)cc1)N1CCOCC1)NCC1(SC)CCOCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is YFHILMLGNNNEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-23-21(25-17-22(30-3)8-12-28-13-9-22)24-16-20(26-10-14-29-15-11-26)18-4-6-19(27-2)7-5-18/h4-7,20H,8-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 436.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111515106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).