N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide

C22H26ClN2O2+ — CID 8590176

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O2/c23-19-8-6-17(7-9-19)16-25-14-12-20(13-15-25)24-22(27)11-10-21(26)18-4-2-1-3-5-18/h1-9,20H,10-16H2,(H,24,27)/p+1
InChIKeyYQRILMFSVSVNGW-UHFFFAOYSA-O
MW385.92 g/mol
LogP2.67
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide (PubChem CID 8590176) has the molecular formula C22H26ClN2O2+ and a molecular weight of 385.92 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
PubChem CID8590176
Molecular FormulaC22H26ClN2O2+
Molecular Weight385.92 g/mol
Exact Mass385.17
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O2/c23-19-8-6-17(7-9-19)16-25-14-12-20(13-15-25)24-22(27)11-10-21(26)18-4-2-1-3-5-18/h1-9,20H,10-16H2,(H,24,27)/p+1
InChIKeyYQRILMFSVSVNGW-UHFFFAOYSA-O
XLogP2.67
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-acetamido-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-phenylpropanamide
CID 8590083
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
N-[3-(cyclopentylamino)-3-oxopropyl]-4-oxo-4-phenylbutanamide
CID 26721985
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide (CID 8590176) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is YQRILMFSVSVNGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25ClN2O2/c23-19-8-6-17(7-9-19)16-25-14-12-20(13-15-25)24-22(27)11-10-21(26)18-4-2-1-3-5-18/h1-9,20H,10-16H2,(H,24,27)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 385.92 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 8590176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).