2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine

C16H27ClN4OS — CID 111702296

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCC1CCN(CC)C1
InChIInChI=1S/C16H27ClN4OS/c1-3-18-16(19-9-12-7-8-21(4-2)11-12)20-10-13(22)14-5-6-15(17)23-14/h5-6,12-13,22H,3-4,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyXNTSCFAWBNBXDG-UHFFFAOYSA-N
MW358.94 g/mol
LogP2.33
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111702296) has the molecular formula C16H27ClN4OS and a molecular weight of 358.94 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111702296
Molecular FormulaC16H27ClN4OS
Molecular Weight358.94 g/mol
Exact Mass358.16
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCC1CCN(CC)C1
InChIInChI=1S/C16H27ClN4OS/c1-3-18-16(19-9-12-7-8-21(4-2)11-12)20-10-13(22)14-5-6-15(17)23-14/h5-6,12-13,22H,3-4,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyXNTSCFAWBNBXDG-UHFFFAOYSA-N
XLogP2.33
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 52.33
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

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-propylpiperidin-4-yl)guanidine
CID 111501849
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)-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
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702211
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111702569
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-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111702018
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine (CID 111702296) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCC1CCN(CC)C1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is XNTSCFAWBNBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4OS/c1-3-18-16(19-9-12-7-8-21(4-2)11-12)20-10-13(22)14-5-6-15(17)23-14/h5-6,12-13,22H,3-4,7-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 358.94 g/mol, XLogP of 2.33, 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-ethylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111702296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).