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

C23H35N5OS — CID 111655284

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H35N5OS/c1-3-24-22(26-19-23(2,29)21-9-16-30-18-21)25-10-11-27-12-14-28(15-13-27)17-20-7-5-4-6-8-20/h4-9,16,18,29H,3,10-15,17,19H2,1-2H3,(H2,24,25,26)
InChIKeyKCXQFGJHOXOTOD-UHFFFAOYSA-N
MW429.63 g/mol
LogP2.33
Rot. Bonds9

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111655284) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111655284
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H35N5OS/c1-3-24-22(26-19-23(2,29)21-9-16-30-18-21)25-10-11-27-12-14-28(15-13-27)17-20-7-5-4-6-8-20/h4-9,16,18,29H,3,10-15,17,19H2,1-2H3,(H2,24,25,26)
InChIKeyKCXQFGJHOXOTOD-UHFFFAOYSA-N
XLogP2.33
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 52.33
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-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655357
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654991
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
CID 111654648
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111654442
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654635
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111655284) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is KCXQFGJHOXOTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-3-24-22(26-19-23(2,29)21-9-16-30-18-21)25-10-11-27-12-14-28(15-13-27)17-20-7-5-4-6-8-20/h4-9,16,18,29H,3,10-15,17,19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 429.63 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111655284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).