methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate

C20H21N3O6 — CID 3774802

IUPACmethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-28-16-6-3-14(4-7-16)19(24)22-11-9-21(10-12-22)17-8-5-15(20(25)29-2)13-18(17)23(26)27/h3-8,13H,9-12H2,1-2H3
InChIKeyFWMKBYFBUIVOFL-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.35
Rot. Bonds5

About methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate (PubChem CID 3774802) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
PubChem CID3774802
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namemethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-28-16-6-3-14(4-7-16)19(24)22-11-9-21(10-12-22)17-8-5-15(20(25)29-2)13-18(17)23(26)27/h3-8,13H,9-12H2,1-2H3
InChIKeyFWMKBYFBUIVOFL-UHFFFAOYSA-N
XLogP2.35
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate (CID 3774802) is methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is FWMKBYFBUIVOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-16-6-3-14(4-7-16)19(24)22-11-9-21(10-12-22)17-8-5-15(20(25)29-2)13-18(17)23(26)27/h3-8,13H,9-12H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 3774802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).