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

C28H25ClN4O3 — CID 166633105

IUPACN-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3Cl)C(c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C28H25ClN4O3/c1-18-9-5-7-13-21(18)30-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-10-3-2-4-11-19)28(36)31-22-14-8-6-12-20(22)29/h2-14,23,30H,15-17H2,1H3,(H,31,36)
InChIKeyKTFGXJPZAYHTFO-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.08
Rot. Bonds5

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

N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide (PubChem CID 166633105) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
PubChem CID166633105
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC NameN-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3Cl)C(c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C28H25ClN4O3/c1-18-9-5-7-13-21(18)30-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-10-3-2-4-11-19)28(36)31-22-14-8-6-12-20(22)29/h2-14,23,30H,15-17H2,1H3,(H,31,36)
InChIKeyKTFGXJPZAYHTFO-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-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide (CID 166633105) is N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3Cl)C(c3ccccc3)C2)c(=O)c1=O.
What is the InChIKey of N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is KTFGXJPZAYHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-18-9-5-7-13-21(18)30-24-25(27(35)26(24)34)32-15-16-33(23(17-32)19-10-3-2-4-11-19)28(36)31-22-14-8-6-12-20(22)29/h2-14,23,30H,15-17H2,1H3,(H,31,36).
What are the key properties of N-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide?
N-(2-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-(2-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 166633105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).