methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C22H24ClN2O4+ — CID 7986996

IUPACmethyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O4/c1-29-22(28)16-9-11-25(12-10-16)14-20(26)24-19-8-7-17(23)13-18(19)21(27)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,24,26)/p+1
InChIKeyQZXIBZISOHSZRY-UHFFFAOYSA-O
MW415.90 g/mol
LogP1.98
Rot. Bonds6

About methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 7986996) has the molecular formula C22H24ClN2O4+ and a molecular weight of 415.90 g/mol. Its IUPAC name is methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID7986996
Molecular FormulaC22H24ClN2O4+
Molecular Weight415.90 g/mol
Exact Mass415.14
IUPAC Namemethyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O4/c1-29-22(28)16-9-11-25(12-10-16)14-20(26)24-19-8-7-17(23)13-18(19)21(27)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,24,26)/p+1
InChIKeyQZXIBZISOHSZRY-UHFFFAOYSA-O
XLogP1.98
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305552
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754732
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-diethylazanium
CID 5113102

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 7986996) is methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is QZXIBZISOHSZRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN2O4/c1-29-22(28)16-9-11-25(12-10-16)14-20(26)24-19-8-7-17(23)13-18(19)21(27)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,24,26)/p+1.
What are the key properties of methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7986996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).