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

C22H22N4O3 — CID 166631868

IUPAC4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H22N4O3/c1-15-7-5-6-10-17(15)24-18-19(21(28)20(18)27)25-11-13-26(14-12-25)22(29)23-16-8-3-2-4-9-16/h2-10,24H,11-14H2,1H3,(H,23,29)
InChIKeyDFFQXVADQDCKLF-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.69
Rot. Bonds4

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

4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 166631868) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID166631868
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H22N4O3/c1-15-7-5-6-10-17(15)24-18-19(21(28)20(18)27)25-11-13-26(14-12-25)22(29)23-16-8-3-2-4-9-16/h2-10,24H,11-14H2,1H3,(H,23,29)
InChIKeyDFFQXVADQDCKLF-UHFFFAOYSA-N
XLogP2.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide (CID 166631868) is 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide is Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3)CC2)c(=O)c1=O.
What is the InChIKey of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is DFFQXVADQDCKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-7-5-6-10-17(15)24-18-19(21(28)20(18)27)25-11-13-26(14-12-25)22(29)23-16-8-3-2-4-9-16/h2-10,24H,11-14H2,1H3,(H,23,29).
What are the key properties of 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide?
4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 166631868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).