3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

C25H37N3O3 — CID 110551150

IUPAC3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-7-8-13-28-24(29)22(20-9-11-21(12-10-20)31-18-19(3)4)23(25(28)30)27-16-14-26(6-2)15-17-27/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyMYIIXJVVSMPECG-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.63
Rot. Bonds10

About 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (PubChem CID 110551150) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
PubChem CID110551150
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-7-8-13-28-24(29)22(20-9-11-21(12-10-20)31-18-19(3)4)23(25(28)30)27-16-14-26(6-2)15-17-27/h9-12,19H,5-8,13-18H2,1-4H3
InChIKeyMYIIXJVVSMPECG-UHFFFAOYSA-N
XLogP3.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.63
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

1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551320
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551664
3-(4-ethylpiperazin-1-yl)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575514

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione (CID 110551150) is 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CC)CC2)C1=O.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
The InChIKey is MYIIXJVVSMPECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-7-8-13-28-24(29)22(20-9-11-21(12-10-20)31-18-19(3)4)23(25(28)30)27-16-14-26(6-2)15-17-27/h9-12,19H,5-8,13-18H2,1-4H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione has a molecular weight of 427.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110551150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).