3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione

C24H24Cl2N4O3 — CID 1408433

IUPAC3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Cl)=C(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C24H24Cl2N4O3/c1-15-18(25)4-3-5-19(15)30-23(32)21(26)22(24(30)33)27-17-8-6-16(7-9-17)14-20(31)29-12-10-28(2)11-13-29/h3-9,27H,10-14H2,1-2H3
InChIKeyBULUZDVNUXUMRK-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.40
Rot. Bonds5

About 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione

3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione (PubChem CID 1408433) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione
PubChem CID1408433
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Cl)=C(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C24H24Cl2N4O3/c1-15-18(25)4-3-5-19(15)30-23(32)21(26)22(24(30)33)27-17-8-6-16(7-9-17)14-20(31)29-12-10-28(2)11-13-29/h3-9,27H,10-14H2,1-2H3
InChIKeyBULUZDVNUXUMRK-UHFFFAOYSA-N
XLogP3.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[4-[[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 1408467
2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170503214
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
3-chloro-4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 1408516
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
N-[4-[4-chloro-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110583591
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 55682346
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
3-chloro-1-(2-chlorophenyl)-4-(4-iodoanilino)pyrrole-2,5-dione
CID 1187268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione (CID 1408433) is 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione is Cc1c(Cl)cccc1N1C(=O)C(Cl)=C(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)C1=O.
What is the InChIKey of 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione?
The InChIKey is BULUZDVNUXUMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-15-18(25)4-3-5-19(15)30-23(32)21(26)22(24(30)33)27-17-8-6-16(7-9-17)14-20(31)29-12-10-28(2)11-13-29/h3-9,27H,10-14H2,1-2H3.
What are the key properties of 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione?
3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione has a molecular weight of 487.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 1408433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).