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

C28H25ClN4O3 — CID 86619373

IUPACN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)C(c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C28H25ClN4O3/c1-18-7-5-6-10-22(18)31-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)28(36)30-21-13-11-20(29)12-14-21/h2-14,23,31H,15-17H2,1H3,(H,30,36)
InChIKeyFGLOFMPATPGING-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.08
Rot. Bonds5

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

N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide (PubChem CID 86619373) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
PubChem CID86619373
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC NameN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)C(c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C28H25ClN4O3/c1-18-7-5-6-10-22(18)31-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)28(36)30-21-13-11-20(29)12-14-21/h2-14,23,31H,15-17H2,1H3,(H,30,36)
InChIKeyFGLOFMPATPGING-UHFFFAOYSA-N
XLogP5.08
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.08
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 N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide (CID 86619373) is N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)C(c3ccccc3)C2)c(=O)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is FGLOFMPATPGING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-18-7-5-6-10-22(18)31-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)28(36)30-21-13-11-20(29)12-14-21/h2-14,23,31H,15-17H2,1H3,(H,30,36).
What are the key properties of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 500.99 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 86619373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).