1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone

C12H16ClN3O2 — CID 58285187

IUPAC1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-11-7-10(1-2-14-11)8-15-3-5-16(6-4-15)12(18)9-17/h1-2,7,17H,3-6,8-9H2
InChIKeyKMHUPKOAQQETTL-UHFFFAOYSA-N
MW269.73 g/mol
LogP0.37
Rot. Bonds3

About 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 58285187) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID58285187
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2ccnc(Cl)c2)CC1
InChIInChI=1S/C12H16ClN3O2/c13-11-7-10(1-2-14-11)8-15-3-5-16(6-4-15)12(18)9-17/h1-2,7,17H,3-6,8-9H2
InChIKeyKMHUPKOAQQETTL-UHFFFAOYSA-N
XLogP0.37
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
CID 58285194
(3S,4R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 79410495
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648053
2-chloro-4-[(4-ethoxypiperidin-1-yl)methyl]pyridine
CID 55069209
4-chloro-N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 9183391
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
2-[(2-chloro-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78945351
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone (CID 58285187) is 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(Cc2ccnc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is KMHUPKOAQQETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-7-10(1-2-14-11)8-15-3-5-16(6-4-15)12(18)9-17/h1-2,7,17H,3-6,8-9H2.
What are the key properties of 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 269.73 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58285187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).