1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C20H35IN4OS — CID 111789565

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCSc1ccccc1.I
InChIInChI=1S/C20H34N4OS.HI/c1-3-21-20(22-11-16-26-19-7-5-4-6-8-19)23-17-18-9-12-24(13-10-18)14-15-25-2;/h4-8,18H,3,9-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyHISTWASJDDYGPN-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.31
Rot. Bonds10

About 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111789565) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111789565
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCSc1ccccc1.I
InChIInChI=1S/C20H34N4OS.HI/c1-3-21-20(22-11-16-26-19-7-5-4-6-8-19)23-17-18-9-12-24(13-10-18)14-15-25-2;/h4-8,18H,3,9-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyHISTWASJDDYGPN-UHFFFAOYSA-N
XLogP3.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545653
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111789144
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111546822
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-propan-2-ylguanidine
CID 111789048
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109459403

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111789565) is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is HISTWASJDDYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-3-21-20(22-11-16-26-19-7-5-4-6-8-19)23-17-18-9-12-24(13-10-18)14-15-25-2;/h4-8,18H,3,9-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111789565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).