3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C22H29Cl2N3O3 — CID 110568398

IUPAC3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(CCCOC(C)C)C2=O)CC1
InChIInChI=1S/C22H29Cl2N3O3/c1-4-25-9-11-26(12-10-25)20-19(17-7-6-16(23)14-18(17)24)21(28)27(22(20)29)8-5-13-30-15(2)3/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyZVNYPWBKFIHXHJ-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.53
Rot. Bonds8

About 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110568398) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110568398
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Name3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(CCCOC(C)C)C2=O)CC1
InChIInChI=1S/C22H29Cl2N3O3/c1-4-25-9-11-26(12-10-25)20-19(17-7-6-16(23)14-18(17)24)21(28)27(22(20)29)8-5-13-30-15(2)3/h6-7,14-15H,4-5,8-13H2,1-3H3
InChIKeyZVNYPWBKFIHXHJ-UHFFFAOYSA-N
XLogP3.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110568370
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110568143
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568058
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110564377
3-(2,4-dichlorophenyl)-1-ethyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110568175
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
3-(2,4-dichlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enylpyrrole-2,5-dione
CID 110568508
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110568553
3-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541603

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110568398) is 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(CCCOC(C)C)C2=O)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is ZVNYPWBKFIHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3/c1-4-25-9-11-26(12-10-25)20-19(17-7-6-16(23)14-18(17)24)21(28)27(22(20)29)8-5-13-30-15(2)3/h6-7,14-15H,4-5,8-13H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 454.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).