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

C23H33N5 — CID 111059119

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCc1ccccc1
InChIInChI=1S/C23H33N5/c24-23(26-14-12-21-8-3-1-4-9-21)25-13-7-15-27-16-18-28(19-17-27)20-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2,(H3,24,25,26)
InChIKeyFXRKQNNLXGFABK-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.34
Rot. Bonds9

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

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine (PubChem CID 111059119) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
PubChem CID111059119
Molecular FormulaC23H33N5
Molecular Weight379.55 g/mol
Exact Mass379.27
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCc1ccccc1
InChIInChI=1S/C23H33N5/c24-23(26-14-12-21-8-3-1-4-9-21)25-13-7-15-27-16-18-28(19-17-27)20-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2,(H3,24,25,26)
InChIKeyFXRKQNNLXGFABK-UHFFFAOYSA-N
XLogP2.34
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
CID 111029614
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-(2-phenylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046491
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(2-phenylethyl)guanidine
CID 111811866
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110926864
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine (CID 111059119) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine is N/C(=N\CCCN1CCN(Cc2ccccc2)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine?
The InChIKey is FXRKQNNLXGFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5/c24-23(26-14-12-21-8-3-1-4-9-21)25-13-7-15-27-16-18-28(19-17-27)20-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2,(H3,24,25,26).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine has a molecular weight of 379.55 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111059119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).