1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride

C16H22ClNO2 — CID 87606264

IUPAC1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride
SMILESCCCC(=O)C1CC[NH+](Cc2ccccc2)CC1=O.[Cl-]
InChIInChI=1S/C16H21NO2.ClH/c1-2-6-15(18)14-9-10-17(12-16(14)19)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H
InChIKeyWZRHTBDLAAHKOI-UHFFFAOYSA-N
MW295.81 g/mol
LogP-1.97
Rot. Bonds5

About 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride

1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride (PubChem CID 87606264) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride.

Molecular Properties

Compound Name1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride
PubChem CID87606264
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride
SMILESCCCC(=O)C1CC[NH+](Cc2ccccc2)CC1=O.[Cl-]
InChIInChI=1S/C16H21NO2.ClH/c1-2-6-15(18)14-9-10-17(12-16(14)19)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H
InChIKeyWZRHTBDLAAHKOI-UHFFFAOYSA-N
XLogP-1.97
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride
CID 11142400
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
(3R)-1-benzyl-3-ethylpiperidin-1-ium-4-one
CID 7455436
(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
CID 163755321
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
1-benzylazetidin-1-ium-3-ol chloride
CID 11458298
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
N-[4-[(1-benzylpiperidin-1-ium-4-yl)sulfamoyl]phenyl]acetamide
CID 7195986
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
5-benzyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine-2,5-diium dichloride
CID 86647688
(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride?
The IUPAC name of 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride (CID 87606264) is 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride.
What is the SMILES notation for 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride?
The canonical SMILES for 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride is CCCC(=O)C1CC[NH+](Cc2ccccc2)CC1=O.[Cl-].
What is the InChIKey of 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride?
The InChIKey is WZRHTBDLAAHKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.ClH/c1-2-6-15(18)14-9-10-17(12-16(14)19)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H.
What are the key properties of 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride?
1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride has a molecular weight of 295.81 g/mol, XLogP of -1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butanoylpiperidin-1-ium-3-one chloride is sourced from PubChem (CID 87606264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).