methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate

C19H20ClN3O4 — CID 60509563

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H20ClN3O4/c1-27-19(25)17(14-5-7-15(20)8-6-14)21-10-12-22(13-11-21)18(24)16-4-2-3-9-23(16)26/h2-9,17H,10-13H2,1H3
InChIKeyNKQKZJAYLVPLDT-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate (PubChem CID 60509563) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
PubChem CID60509563
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C19H20ClN3O4/c1-27-19(25)17(14-5-7-15(20)8-6-14)21-10-12-22(13-11-21)18(24)16-4-2-3-9-23(16)26/h2-9,17H,10-13H2,1H3
InChIKeyNKQKZJAYLVPLDT-UHFFFAOYSA-N
XLogP1.65
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817
methyl 2-(4-chlorophenyl)-2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]acetate
CID 46472890
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
CID 43063832
methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46431466
methyl 2-(4-chlorophenyl)-2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]acetate
CID 43070843
methyl 2-[4-[2-(benzimidazol-1-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46431500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate (CID 60509563) is methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc[n+]2[O-])CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate?
The InChIKey is NKQKZJAYLVPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-27-19(25)17(14-5-7-15(20)8-6-14)21-10-12-22(13-11-21)18(24)16-4-2-3-9-23(16)26/h2-9,17H,10-13H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate has a molecular weight of 389.84 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 60509563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).