methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate

C21H22ClN3O5 — CID 46604586

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C21H22ClN3O5/c1-14-13-16(5-8-18(14)25(28)29)20(26)24-11-9-23(10-12-24)19(21(27)30-2)15-3-6-17(22)7-4-15/h3-8,13,19H,9-12H2,1-2H3
InChIKeyBVAQQPCAWJAOBQ-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate (PubChem CID 46604586) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
PubChem CID46604586
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C21H22ClN3O5/c1-14-13-16(5-8-18(14)25(28)29)20(26)24-11-9-23(10-12-24)19(21(27)30-2)15-3-6-17(22)7-4-15/h3-8,13,19H,9-12H2,1-2H3
InChIKeyBVAQQPCAWJAOBQ-UHFFFAOYSA-N
XLogP3.23
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
methyl 2-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-2-carbonyl)piperazin-1-yl]acetate
CID 60509563
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55544142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate (CID 46604586) is methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate?
The InChIKey is BVAQQPCAWJAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-14-13-16(5-8-18(14)25(28)29)20(26)24-11-9-23(10-12-24)19(21(27)30-2)15-3-6-17(22)7-4-15/h3-8,13,19H,9-12H2,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate has a molecular weight of 431.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 46604586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).