3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C22H31N3O3 — CID 110579098

IUPAC3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H31N3O3/c1-5-28-14-6-9-25-21(26)19(18-8-7-16(2)15-17(18)3)20(22(25)27)24-12-10-23(4)11-13-24/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyKPDXAHAVLKTSIB-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.06
Rot. Bonds7

About 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110579098) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110579098
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H31N3O3/c1-5-28-14-6-9-25-21(26)19(18-8-7-16(2)15-17(18)3)20(22(25)27)24-12-10-23(4)11-13-24/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyKPDXAHAVLKTSIB-UHFFFAOYSA-N
XLogP2.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.06
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-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110579159
1-(3-butoxypropyl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579063
3-(2,4-dimethylphenyl)-1-(3-methoxypropyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578790
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
N-[4-[1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578622

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110579098) is 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is KPDXAHAVLKTSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-28-14-6-9-25-21(26)19(18-8-7-16(2)15-17(18)3)20(22(25)27)24-12-10-23(4)11-13-24/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 385.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110579098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).