2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C20H35N5S — CID 111344133

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCSC
InChIInChI=1S/C20H35N5S/c1-3-21-20(23-11-17-26-2)22-10-7-12-24-13-15-25(16-14-24)18-19-8-5-4-6-9-19/h4-6,8-9H,3,7,10-18H2,1-2H3,(H2,21,22,23)
InChIKeyQONOXYXCCFPIED-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.11
Rot. Bonds10

About 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344133) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344133
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCSC
InChIInChI=1S/C20H35N5S/c1-3-21-20(23-11-17-26-2)22-10-7-12-24-13-15-25(16-14-24)18-19-8-5-4-6-9-19/h4-6,8-9H,3,7,10-18H2,1-2H3,(H2,21,22,23)
InChIKeyQONOXYXCCFPIED-UHFFFAOYSA-N
XLogP2.11
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921735
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928231
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406856
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111344133) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCSC.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is QONOXYXCCFPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-3-21-20(23-11-17-26-2)22-10-7-12-24-13-15-25(16-14-24)18-19-8-5-4-6-9-19/h4-6,8-9H,3,7,10-18H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).