2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H33N7O — CID 111863692

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H33N7O/c1-3-23-22(25-12-14-27-15-17-28(18-16-27)19(2)30)24-11-9-20-5-7-21(8-6-20)29-13-4-10-26-29/h4-8,10,13H,3,9,11-12,14-18H2,1-2H3,(H2,23,24,25)
InChIKeyYMMOGLQCXLDGKJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.13
Rot. Bonds8

About 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863692) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863692
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H33N7O/c1-3-23-22(25-12-14-27-15-17-28(18-16-27)19(2)30)24-11-9-20-5-7-21(8-6-20)29-13-4-10-26-29/h4-8,10,13H,3,9,11-12,14-18H2,1-2H3,(H2,23,24,25)
InChIKeyYMMOGLQCXLDGKJ-UHFFFAOYSA-N
XLogP1.13
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.13
H-Bond Donors ≤ 52
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-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111864174
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
CID 111864473
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864496
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863692) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is YMMOGLQCXLDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-23-22(25-12-14-27-15-17-28(18-16-27)19(2)30)24-11-9-20-5-7-21(8-6-20)29-13-4-10-26-29/h4-8,10,13H,3,9,11-12,14-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).