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

C22H21ClN4O3 — CID 166630198

IUPACN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-14-4-2-3-5-17(14)25-18-19(21(29)20(18)28)26-10-12-27(13-11-26)22(30)24-16-8-6-15(23)7-9-16/h2-9,25H,10-13H2,1H3,(H,24,30)
InChIKeyVJMVWTPRYQHDDV-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.34
Rot. Bonds4

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

N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide (PubChem CID 166630198) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide
PubChem CID166630198
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide
SMILESCc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-14-4-2-3-5-17(14)25-18-19(21(29)20(18)28)26-10-12-27(13-11-26)22(30)24-16-8-6-15(23)7-9-16/h2-9,25H,10-13H2,1H3,(H,24,30)
InChIKeyVJMVWTPRYQHDDV-UHFFFAOYSA-N
XLogP3.34
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.34
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]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide (CID 166630198) is N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide is Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(=O)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide?
The InChIKey is VJMVWTPRYQHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-4-2-3-5-17(14)25-18-19(21(29)20(18)28)26-10-12-27(13-11-26)22(30)24-16-8-6-15(23)7-9-16/h2-9,25H,10-13H2,1H3,(H,24,30).
What are the key properties of N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-(2-methylanilino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.34, 4 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]piperazine-1-carboxamide is sourced from PubChem (CID 166630198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).