2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride

C12H16Cl2N2O — CID 22721805

IUPAC2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
SMILESCl.O=C(Cl)CC1CCN(c2ccncc2)CC1
InChIInChI=1S/C12H15ClN2O.ClH/c13-12(16)9-10-3-7-15(8-4-10)11-1-5-14-6-2-11;/h1-2,5-6,10H,3-4,7-9H2;1H
InChIKeyMRMJBEVGTAYFBF-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.88
Rot. Bonds3

About 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride

2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride (PubChem CID 22721805) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride.

Molecular Properties

Compound Name2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
PubChem CID22721805
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride
SMILESCl.O=C(Cl)CC1CCN(c2ccncc2)CC1
InChIInChI=1S/C12H15ClN2O.ClH/c13-12(16)9-10-3-7-15(8-4-10)11-1-5-14-6-2-11;/h1-2,5-6,10H,3-4,7-9H2;1H
InChIKeyMRMJBEVGTAYFBF-UHFFFAOYSA-N
XLogP2.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-pyridin-4-ylpiperidin-4-yl)acetate
CID 18918250
N-phenyl-2-(1-pyridin-4-ylpiperidin-4-yl)acetamide
CID 140968172
2-cyclohexyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108728
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87188945
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]methanol
CID 129367724
2-methyl-4-(1-pyridin-4-ylpiperidin-4-yl)butanamide
CID 140553160
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
2-chloro-N-[3-[[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl]amino]phenyl]benzamide
CID 11998404
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 70759625

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride?
The IUPAC name of 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride (CID 22721805) is 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride.
What is the SMILES notation for 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride?
The canonical SMILES for 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride is Cl.O=C(Cl)CC1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride?
The InChIKey is MRMJBEVGTAYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O.ClH/c13-12(16)9-10-3-7-15(8-4-10)11-1-5-14-6-2-11;/h1-2,5-6,10H,3-4,7-9H2;1H.
What are the key properties of 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride?
2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride has a molecular weight of 275.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-4-ylpiperidin-4-yl)acetyl chloride;hydrochloride is sourced from PubChem (CID 22721805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).