(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C21H23ClN3O3+ — CID 9305552

IUPAC(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H22ClN3O3/c22-16-8-9-18(17(11-16)20(27)14-5-2-1-3-6-14)24-19(26)13-25-10-4-7-15(12-25)21(23)28/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,28)(H,24,26)/p+1/t15-/m0/s1
InChIKeyWXZLBBMOWMGLBJ-HNNXBMFYSA-O
MW400.89 g/mol
LogP1.29
Rot. Bonds6

About (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305552) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305552
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H22ClN3O3/c22-16-8-9-18(17(11-16)20(27)14-5-2-1-3-6-14)24-19(26)13-25-10-4-7-15(12-25)21(23)28/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,28)(H,24,26)/p+1/t15-/m0/s1
InChIKeyWXZLBBMOWMGLBJ-HNNXBMFYSA-O
XLogP1.29
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
(3R)-1-[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305182
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3039234

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305552) is (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is WXZLBBMOWMGLBJ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-8-9-18(17(11-16)20(27)14-5-2-1-3-6-14)24-19(26)13-25-10-4-7-15(12-25)21(23)28/h1-3,5-6,8-9,11,15H,4,7,10,12-13H2,(H2,23,28)(H,24,26)/p+1/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).