1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H32IN3O3S — CID 111966478

IUPAC1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCCOCc1ccco1.I
InChIInChI=1S/C18H31N3O3S.HI/c1-3-19-17(21-14-18(22)9-8-16(18)25-4-2)20-10-6-11-23-13-15-7-5-12-24-15;/h5,7,12,16,22H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyFOZYLCMXWLBIEF-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.01
Rot. Bonds11

About 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111966478) has the molecular formula C18H32IN3O3S and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111966478
Molecular FormulaC18H32IN3O3S
Molecular Weight497.44 g/mol
Exact Mass497.12
IUPAC Name1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)NCCCOCc1ccco1.I
InChIInChI=1S/C18H31N3O3S.HI/c1-3-19-17(21-14-18(22)9-8-16(18)25-4-2)20-10-6-11-23-13-15-7-5-12-24-15;/h5,7,12,16,22H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyFOZYLCMXWLBIEF-UHFFFAOYSA-N
XLogP3.01
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111399905
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519143
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111128283
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399612
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399655
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399297
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216932
N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111385631
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111399639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111966478) is 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1SCC)NCCCOCc1ccco1.I.
What is the InChIKey of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FOZYLCMXWLBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S.HI/c1-3-19-17(21-14-18(22)9-8-16(18)25-4-2)20-10-6-11-23-13-15-7-5-12-24-15;/h5,7,12,16,22H,3-4,6,8-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 497.44 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111966478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).