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

C17H29ClN4OS — CID 111502343

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H29ClN4OS/c1-4-19-17(20-11-14(23)15-5-6-16(18)24-15)21-13-7-9-22(10-8-13)12(2)3/h5-6,12-14,23H,4,7-11H2,1-3H3,(H2,19,20,21)
InChIKeyHJENUBUYHQKJEH-UHFFFAOYSA-N
MW372.97 g/mol
LogP2.86
Rot. Bonds6

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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111502343) 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-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111502343
Molecular FormulaC17H29ClN4OS
Molecular Weight372.97 g/mol
Exact Mass372.18
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H29ClN4OS/c1-4-19-17(20-11-14(23)15-5-6-16(18)24-15)21-13-7-9-22(10-8-13)12(2)3/h5-6,12-14,23H,4,7-11H2,1-3H3,(H2,19,20,21)
InChIKeyHJENUBUYHQKJEH-UHFFFAOYSA-N
XLogP2.86
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

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
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318453
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111702149
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111316497
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-propylpyrrolidin-3-yl)methyl]guanidine
CID 111701927
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111702254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111502343) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is HJENUBUYHQKJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4OS/c1-4-19-17(20-11-14(23)15-5-6-16(18)24-15)21-13-7-9-22(10-8-13)12(2)3/h5-6,12-14,23H,4,7-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 372.97 g/mol, XLogP of 2.86, 6 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-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).