ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

C20H26N4O6 — CID 2940451

IUPACethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C20H26N4O6/c1-2-30-20(27)23-13-11-22(12-14-23)19(26)16-7-9-21(10-8-16)18(25)15-3-5-17(6-4-15)24(28)29/h3-6,16H,2,7-14H2,1H3
InChIKeyRRMDZPCQVYLAJB-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.75
Rot. Bonds4

About ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2940451) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID2940451
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Nameethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C20H26N4O6/c1-2-30-20(27)23-13-11-22(12-14-23)19(26)16-7-9-21(10-8-16)18(25)15-3-5-17(6-4-15)24(28)29/h3-6,16H,2,7-14H2,1H3
InChIKeyRRMDZPCQVYLAJB-UHFFFAOYSA-N
XLogP1.75
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.75
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

Morpholino(4-nitrophenyl)methanone
CID 220838
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 157049312
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
1-(4-Nitrobenzoyl)piperidine
CID 225468
4-nitro-N-[(1E,3E)-4-phenyl-1-(1-piperidinylcarbonyl)-1,3-butadienyl]benzamide
CID 1100515
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-nitrobenzamide
CID 14783870
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
4-(3-Nitro-benzoyl)-piperazine-1-carbaldehyde
CID 774429
(4-Benzylpiperazin-1-yl)(3-methyl-4-nitrophenyl)methanone
CID 777811
Ethyl 4-[2-(2-nitrophenyl)acetyl]piperazinecarboxylate
CID 951621
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (CID 2940451) is ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is RRMDZPCQVYLAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-2-30-20(27)23-13-11-22(12-14-23)19(26)16-7-9-21(10-8-16)18(25)15-3-5-17(6-4-15)24(28)29/h3-6,16H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-nitrobenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2940451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).