2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C17H29ClN4OS — CID 111501849

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(O)c2ccc(Cl)s2)NCC)CC1
InChIInChI=1S/C17H29ClN4OS/c1-3-9-22-10-7-13(8-11-22)21-17(19-4-2)20-12-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyOPNPNELZJLTRJI-UHFFFAOYSA-N
MW372.97 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111501849) has the molecular formula C17H29ClN4OS and a molecular weight of 372.97 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111501849
Molecular FormulaC17H29ClN4OS
Molecular Weight372.97 g/mol
Exact Mass372.18
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CC(O)c2ccc(Cl)s2)NCC)CC1
InChIInChI=1S/C17H29ClN4OS/c1-3-9-22-10-7-13(8-11-22)21-17(19-4-2)20-12-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21)
InChIKeyOPNPNELZJLTRJI-UHFFFAOYSA-N
XLogP2.86
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.97
LogP ≤ 52.86
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343
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-propylpyrrolidin-3-yl)methyl]guanidine
CID 111701927
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
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-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111702019
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111702018
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111501849) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CC(O)c2ccc(Cl)s2)NCC)CC1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is OPNPNELZJLTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4OS/c1-3-9-22-10-7-13(8-11-22)21-17(19-4-2)20-12-14(23)15-5-6-16(18)24-15/h5-6,13-14,23H,3-4,7-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 372.97 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111501849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).