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

C18H31ClN4OS — CID 111502717

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCN1CCC(C)CC1
InChIInChI=1S/C18H31ClN4OS/c1-3-20-18(22-13-15(24)16-5-6-17(19)25-16)21-9-4-10-23-11-7-14(2)8-12-23/h5-6,14-15,24H,3-4,7-13H2,1-2H3,(H2,20,21,22)
InChIKeyPPNWSBQUAYNMTR-UHFFFAOYSA-N
MW386.99 g/mol
LogP3.11
Rot. Bonds8

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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111502717) has the molecular formula C18H31ClN4OS and a molecular weight of 386.99 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111502717
Molecular FormulaC18H31ClN4OS
Molecular Weight386.99 g/mol
Exact Mass386.19
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCN1CCC(C)CC1
InChIInChI=1S/C18H31ClN4OS/c1-3-20-18(22-13-15(24)16-5-6-17(19)25-16)21-9-4-10-23-11-7-14(2)8-12-23/h5-6,14-15,24H,3-4,7-13H2,1-2H3,(H2,20,21,22)
InChIKeyPPNWSBQUAYNMTR-UHFFFAOYSA-N
XLogP3.11
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 53.11
H-Bond Donors ≤ 53
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'}

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Related Compounds

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-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111702019
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-ethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111702018
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
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-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111702296
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
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-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111502717) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCN1CCC(C)CC1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is PPNWSBQUAYNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4OS/c1-3-20-18(22-13-15(24)16-5-6-17(19)25-16)21-9-4-10-23-11-7-14(2)8-12-23/h5-6,14-15,24H,3-4,7-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 386.99 g/mol, XLogP of 3.11, 8 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-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111502717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).