1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

C20H31N3O2S — CID 111983323

IUPAC1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1(O)CCC1SCC
InChIInChI=1S/C20H31N3O2S/c1-4-13-25-17-10-8-7-9-16(17)14-22-19(21-5-2)23-15-20(24)12-11-18(20)26-6-3/h4,7-10,18,24H,1,5-6,11-15H2,2-3H3,(H2,21,22,23)
InChIKeyKEADSSAHLKNUEP-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.95
Rot. Bonds10

About 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111983323) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111983323
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC1(O)CCC1SCC
InChIInChI=1S/C20H31N3O2S/c1-4-13-25-17-10-8-7-9-16(17)14-22-19(21-5-2)23-15-20(24)12-11-18(20)26-6-3/h4,7-10,18,24H,1,5-6,11-15H2,2-3H3,(H2,21,22,23)
InChIKeyKEADSSAHLKNUEP-UHFFFAOYSA-N
XLogP2.95
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.95
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111979504
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111966112
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998963
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111983323) is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCC1(O)CCC1SCC.
What is the InChIKey of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is KEADSSAHLKNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-4-13-25-17-10-8-7-9-16(17)14-22-19(21-5-2)23-15-20(24)12-11-18(20)26-6-3/h4,7-10,18,24H,1,5-6,11-15H2,2-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 377.55 g/mol, XLogP of 2.95, 10 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-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111983323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).