1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C21H30ClIN4OS — CID 111495525

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H29ClN4OS.HI/c1-2-23-21(24-14-18(27)19-8-9-20(22)28-19)25-17-10-12-26(13-11-17)15-16-6-4-3-5-7-16;/h3-9,17-18,27H,2,10-15H2,1H3,(H2,23,24,25);1H
InChIKeyKVLVRTVKQZAZNW-UHFFFAOYSA-N
MW548.92 g/mol
LogP4.27
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111495525) has the molecular formula C21H30ClIN4OS and a molecular weight of 548.92 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111495525
Molecular FormulaC21H30ClIN4OS
Molecular Weight548.92 g/mol
Exact Mass548.09
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H29ClN4OS.HI/c1-2-23-21(24-14-18(27)19-8-9-20(22)28-19)25-17-10-12-26(13-11-17)15-16-6-4-3-5-7-16;/h3-9,17-18,27H,2,10-15H2,1H3,(H2,23,24,25);1H
InChIKeyKVLVRTVKQZAZNW-UHFFFAOYSA-N
XLogP4.27
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.27
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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111501849
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111702296
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111495525) is 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KVLVRTVKQZAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4OS.HI/c1-2-23-21(24-14-18(27)19-8-9-20(22)28-19)25-17-10-12-26(13-11-17)15-16-6-4-3-5-7-16;/h3-9,17-18,27H,2,10-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 548.92 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111495525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).