1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C18H31N5O2S — CID 109420474

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C18H31N5O2S/c1-4-19-17(21-14-18(3,25)16-6-5-13-26-16)20-7-8-22-9-11-23(12-10-22)15(2)24/h5-6,13,25H,4,7-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyZLSQLCPZEVUTQU-UHFFFAOYSA-N
MW381.55 g/mol
LogP0.67
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109420474) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109420474
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C18H31N5O2S/c1-4-19-17(21-14-18(3,25)16-6-5-13-26-16)20-7-8-22-9-11-23(12-10-22)15(2)24/h5-6,13,25H,4,7-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyZLSQLCPZEVUTQU-UHFFFAOYSA-N
XLogP0.67
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109420092
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109420195
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109420091
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420313
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 109420466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109420474) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is ZLSQLCPZEVUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-4-19-17(21-14-18(3,25)16-6-5-13-26-16)20-7-8-22-9-11-23(12-10-22)15(2)24/h5-6,13,25H,4,7-12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 381.55 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109420474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).