1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine

C23H32N6OS — CID 111372581

IUPAC1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCSc1ccccc1
InChIInChI=1S/C23H32N6OS/c1-2-24-23(27-14-19-31-20-8-4-3-5-9-20)26-13-11-22(30)29-17-15-28(16-18-29)21-10-6-7-12-25-21/h3-10,12H,2,11,13-19H2,1H3,(H2,24,26,27)
InChIKeyBWXWPEBXTLAEKT-UHFFFAOYSA-N
MW440.62 g/mol
LogP2.47
Rot. Bonds9

About 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372581) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372581
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCSc1ccccc1
InChIInChI=1S/C23H32N6OS/c1-2-24-23(27-14-19-31-20-8-4-3-5-9-20)26-13-11-22(30)29-17-15-28(16-18-29)21-10-6-7-12-25-21/h3-10,12H,2,11,13-19H2,1H3,(H2,24,26,27)
InChIKeyBWXWPEBXTLAEKT-UHFFFAOYSA-N
XLogP2.47
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373333
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868024
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111170644
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111357667
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111868023
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109417508
1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110951101
1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702921
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111176737
N-ethyl-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724218

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372581) is 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is BWXWPEBXTLAEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-2-24-23(27-14-19-31-20-8-4-3-5-9-20)26-13-11-22(30)29-17-15-28(16-18-29)21-10-6-7-12-25-21/h3-10,12H,2,11,13-19H2,1H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 440.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).