N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide

C19H24ClN5O3+2 — CID 8548671

IUPACN'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H22ClN5O3/c20-15-4-6-16(7-5-15)28-14-19(27)23-22-18(26)13-24-9-11-25(12-10-24)17-3-1-2-8-21-17/h1-8H,9-14H2,(H,22,26)(H,23,27)/p+2
InChIKeyOFNTYNCBZSCWPZ-UHFFFAOYSA-P
MW405.89 g/mol
LogP-0.91
Rot. Bonds6

About N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide

N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide (PubChem CID 8548671) has the molecular formula C19H24ClN5O3+2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
PubChem CID8548671
Molecular FormulaC19H24ClN5O3+2
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC NameN'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C19H22ClN5O3/c20-15-4-6-16(7-5-15)28-14-19(27)23-22-18(26)13-24-9-11-25(12-10-24)17-3-1-2-8-21-17/h1-8H,9-14H2,(H,22,26)(H,23,27)/p+2
InChIKeyOFNTYNCBZSCWPZ-UHFFFAOYSA-P
XLogP-0.91
TPSA89.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546566
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546863
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide?
The IUPAC name of N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide (CID 8548671) is N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide is O=C(COc1ccc(Cl)cc1)NNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide?
The InChIKey is OFNTYNCBZSCWPZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H22ClN5O3/c20-15-4-6-16(7-5-15)28-14-19(27)23-22-18(26)13-24-9-11-25(12-10-24)17-3-1-2-8-21-17/h1-8H,9-14H2,(H,22,26)(H,23,27)/p+2.
What are the key properties of N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide?
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide has a molecular weight of 405.89 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide is sourced from PubChem (CID 8548671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).