2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride

C21H30Cl3N5O2 — CID 67030460

IUPAC2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
SMILESCC(=O)N1CCN(c2cccc(CCc3ccc(CC(=O)NN)cc3)n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H27N5O2.3ClH/c1-16(27)25-11-13-26(14-12-25)20-4-2-3-19(23-20)10-9-17-5-7-18(8-6-17)15-21(28)24-22;;;/h2-8H,9-15,22H2,1H3,(H,24,28);3*1H
InChIKeyWRLNTOUIYFMDQJ-UHFFFAOYSA-N
MW490.86 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride

2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride (PubChem CID 67030460) has the molecular formula C21H30Cl3N5O2 and a molecular weight of 490.86 g/mol. Its IUPAC name is 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride.

Molecular Properties

Compound Name2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
PubChem CID67030460
Molecular FormulaC21H30Cl3N5O2
Molecular Weight490.86 g/mol
Exact Mass489.15
IUPAC Name2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
SMILESCC(=O)N1CCN(c2cccc(CCc3ccc(CC(=O)NN)cc3)n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H27N5O2.3ClH/c1-16(27)25-11-13-26(14-12-25)20-4-2-3-19(23-20)10-9-17-5-7-18(8-6-17)15-21(28)24-22;;;/h2-8H,9-15,22H2,1H3,(H,24,28);3*1H
InChIKeyWRLNTOUIYFMDQJ-UHFFFAOYSA-N
XLogP2.33
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide
CID 44538060
2-[4-[2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
CID 67030184
2-[4-[2-[2-(4-acetylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030732
2-[4-[2-[5-(4-acetylpiperazin-1-yl)thiophen-2-yl]ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67029947
2-[4-[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030804
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082
1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
2-[4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]phenyl]acetohydrazide
CID 44539373
2-(4-fluorophenyl)-1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 55987649
2-[4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030490
2-[4-[2-(3-morpholin-4-ylphenyl)ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030157
N-[3-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethyl]-2-(trifluoromethyl)phenyl]acetamide
CID 44538172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride?
The IUPAC name of 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride (CID 67030460) is 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride.
What is the SMILES notation for 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride?
The canonical SMILES for 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride is CC(=O)N1CCN(c2cccc(CCc3ccc(CC(=O)NN)cc3)n2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride?
The InChIKey is WRLNTOUIYFMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.3ClH/c1-16(27)25-11-13-26(14-12-25)20-4-2-3-19(23-20)10-9-17-5-7-18(8-6-17)15-21(28)24-22;;;/h2-8H,9-15,22H2,1H3,(H,24,28);3*1H.
What are the key properties of 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride?
2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride has a molecular weight of 490.86 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride is sourced from PubChem (CID 67030460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).