N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide

C12H17ClN3O+ — CID 7784525

IUPACN-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCCC1)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O/c13-12-10(5-4-6-14-12)15-11(17)9-16-7-2-1-3-8-16/h4-6H,1-3,7-9H2,(H,15,17)/p+1
InChIKeyOOOCTOKZMYDBEF-UHFFFAOYSA-O
MW254.74 g/mol
LogP0.74
Rot. Bonds3

About N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide

N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide (PubChem CID 7784525) has the molecular formula C12H17ClN3O+ and a molecular weight of 254.74 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
PubChem CID7784525
Molecular FormulaC12H17ClN3O+
Molecular Weight254.74 g/mol
Exact Mass254.11
IUPAC NameN-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCCC1)Nc1cccnc1Cl
InChIInChI=1S/C12H16ClN3O/c13-12-10(5-4-6-14-12)15-11(17)9-16-7-2-1-3-8-16/h4-6H,1-3,7-9H2,(H,15,17)/p+1
InChIKeyOOOCTOKZMYDBEF-UHFFFAOYSA-O
XLogP0.74
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2460298
N-(2-chloro-3-pyridinyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8520047
N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553819
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
N-(2-acetylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894869
1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43579885
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 8901846
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 9135415
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide (CID 7784525) is N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide is O=C(C[NH+]1CCCCC1)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is OOOCTOKZMYDBEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16ClN3O/c13-12-10(5-4-6-14-12)15-11(17)9-16-7-2-1-3-8-16/h4-6H,1-3,7-9H2,(H,15,17)/p+1.
What are the key properties of N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide?
N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 254.74 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 7784525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).