3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine

C18H29N5O — CID 75364745

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
SMILESCC(=O)N1CCN(CCN/C(=N/Cc2ccccc2)N(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-16(24)23-13-11-22(12-14-23)10-9-19-18(21(2)3)20-15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3,(H,19,20)
InChIKeyGDGDLSFLEURTHB-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.86
Rot. Bonds5

About 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine

3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine (PubChem CID 75364745) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
PubChem CID75364745
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
SMILESCC(=O)N1CCN(CCN/C(=N/Cc2ccccc2)N(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-16(24)23-13-11-22(12-14-23)10-9-19-18(21(2)3)20-15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3,(H,19,20)
InChIKeyGDGDLSFLEURTHB-UHFFFAOYSA-N
XLogP0.86
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
CID 122096966
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111806220
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
CID 111072414

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine (CID 75364745) is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine is CC(=O)N1CCN(CCN/C(=N/Cc2ccccc2)N(C)C)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine?
The InChIKey is GDGDLSFLEURTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-16(24)23-13-11-22(12-14-23)10-9-19-18(21(2)3)20-15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine?
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine has a molecular weight of 331.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine is sourced from PubChem (CID 75364745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).