1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

C19H31N3O2S — CID 111966087

IUPAC1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(OC)cc1
InChIInChI=1S/C19H31N3O2S/c1-4-20-18(22-14-19(23)12-10-17(19)25-5-2)21-13-11-15-6-8-16(24-3)9-7-15/h6-9,17,23H,4-5,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyQTTFIBDWDQXSCS-UHFFFAOYSA-N
MW365.54 g/mol
LogP2.44
Rot. Bonds9

About 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111966087) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111966087
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(OC)cc1
InChIInChI=1S/C19H31N3O2S/c1-4-20-18(22-14-19(23)12-10-17(19)25-5-2)21-13-11-15-6-8-16(24-3)9-7-15/h6-9,17,23H,4-5,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyQTTFIBDWDQXSCS-UHFFFAOYSA-N
XLogP2.44
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966137
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111966112
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966153
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111966478
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111966203
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170975
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781405
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111966087) is 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC1(O)CCC1SCC)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is QTTFIBDWDQXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-4-20-18(22-14-19(23)12-10-17(19)25-5-2)21-13-11-15-6-8-16(24-3)9-7-15/h6-9,17,23H,4-5,10-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 365.54 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111966087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).