1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C23H37N7 — CID 111863944

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN1CCN(CCCCN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C23H37N7/c1-3-28-17-19-29(20-18-28)15-5-4-12-25-23(24-2)26-14-11-21-7-9-22(10-8-21)30-16-6-13-27-30/h6-10,13,16H,3-5,11-12,14-15,17-20H2,1-2H3,(H2,24,25,26)
InChIKeyKADMRJYQVCCURR-UHFFFAOYSA-N
MW411.60 g/mol
LogP2.00
Rot. Bonds10

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863944) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863944
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN1CCN(CCCCN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C23H37N7/c1-3-28-17-19-29(20-18-28)15-5-4-12-25-23(24-2)26-14-11-21-7-9-22(10-8-21)30-16-6-13-27-30/h6-10,13,16H,3-5,11-12,14-15,17-20H2,1-2H3,(H2,24,25,26)
InChIKeyKADMRJYQVCCURR-UHFFFAOYSA-N
XLogP2.00
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 52.00
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-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863951
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863781
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111566997
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863692
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863944) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN1CCN(CCCCN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is KADMRJYQVCCURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7/c1-3-28-17-19-29(20-18-28)15-5-4-12-25-23(24-2)26-14-11-21-7-9-22(10-8-21)30-16-6-13-27-30/h6-10,13,16H,3-5,11-12,14-15,17-20H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 411.60 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).