4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C22H21N5O5 — CID 166631427

IUPAC4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H21N5O5/c1-14-4-2-3-5-17(14)24-18-19(21(29)20(18)28)25-10-12-26(13-11-25)22(30)23-15-6-8-16(9-7-15)27(31)32/h2-9,24H,10-13H2,1H3,(H,23,30)
InChIKeyQJMZGMQNXMWHQG-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.60
Rot. Bonds5

About 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 166631427) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID166631427
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H21N5O5/c1-14-4-2-3-5-17(14)24-18-19(21(29)20(18)28)25-10-12-26(13-11-25)22(30)23-15-6-8-16(9-7-15)27(31)32/h2-9,24H,10-13H2,1H3,(H,23,30)
InChIKeyQJMZGMQNXMWHQG-UHFFFAOYSA-N
XLogP2.60
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 166631427) is 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(=O)c1=O.
What is the InChIKey of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is QJMZGMQNXMWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14-4-2-3-5-17(14)24-18-19(21(29)20(18)28)25-10-12-26(13-11-25)22(30)23-15-6-8-16(9-7-15)27(31)32/h2-9,24H,10-13H2,1H3,(H,23,30).
What are the key properties of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 166631427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).