1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C20H29IN4OS — CID 111985082

IUPAC1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccsc2)CC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-2-21-20(22-13-16-3-5-19(25)6-4-16)23-18-7-10-24(11-8-18)14-17-9-12-26-15-17;/h3-6,9,12,15,18,25H,2,7-8,10-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyHWPVKDGCSVKHLG-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.79
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111985082) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111985082
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccsc2)CC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-2-21-20(22-13-16-3-5-19(25)6-4-16)23-18-7-10-24(11-8-18)14-17-9-12-26-15-17;/h3-6,9,12,15,18,25H,2,7-8,10-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyHWPVKDGCSVKHLG-UHFFFAOYSA-N
XLogP3.79
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.79
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-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996718
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984266
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317711
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111985082) is 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NC1CCN(Cc2ccsc2)CC1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is HWPVKDGCSVKHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-2-21-20(22-13-16-3-5-19(25)6-4-16)23-18-7-10-24(11-8-18)14-17-9-12-26-15-17;/h3-6,9,12,15,18,25H,2,7-8,10-11,13-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111985082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).