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

C18H30IN3O2S — CID 111966112

IUPAC1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1(O)CCC1SCC.I
InChIInChI=1S/C18H29N3O2S.HI/c1-4-19-17(20-12-14-6-8-15(23-3)9-7-14)21-13-18(22)11-10-16(18)24-5-2;/h6-9,16,22H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXOQQXPKZKYTEJN-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.01
Rot. Bonds8

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

1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111966112) has the molecular formula C18H30IN3O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111966112
Molecular FormulaC18H30IN3O2S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1(O)CCC1SCC.I
InChIInChI=1S/C18H29N3O2S.HI/c1-4-19-17(20-12-14-6-8-15(23-3)9-7-14)21-13-18(22)11-10-16(18)24-5-2;/h6-9,16,22H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXOQQXPKZKYTEJN-UHFFFAOYSA-N
XLogP3.01
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111966087
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983323
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781787
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-(cyclopropylmethyl)-3-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine
CID 111870192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111966112) is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCC1(O)CCC1SCC.I.
What is the InChIKey of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XOQQXPKZKYTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.HI/c1-4-19-17(20-12-14-6-8-15(23-3)9-7-14)21-13-18(22)11-10-16(18)24-5-2;/h6-9,16,22H,4-5,10-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111966112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).