1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C26H39N3O4 — CID 110577120

IUPAC1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C26H39N3O4/c1-4-7-19-32-20-8-13-29-25(30)23(21-9-11-22(12-10-21)33-18-5-2)24(26(29)31)28-16-14-27(6-3)15-17-28/h9-12H,4-8,13-20H2,1-3H3
InChIKeyXUGYZTFBKMZOAN-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.40
Rot. Bonds13

About 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577120) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577120
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O
InChIInChI=1S/C26H39N3O4/c1-4-7-19-32-20-8-13-29-25(30)23(21-9-11-22(12-10-21)33-18-5-2)24(26(29)31)28-16-14-27(6-3)15-17-28/h9-12H,4-8,13-20H2,1-3H3
InChIKeyXUGYZTFBKMZOAN-UHFFFAOYSA-N
XLogP3.40
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
1-(3-butoxypropyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577119
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110546696
1-(3-methoxypropyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576912
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547106
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110547102

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577120) is 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N2CCN(CC)CC2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XUGYZTFBKMZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-4-7-19-32-20-8-13-29-25(30)23(21-9-11-22(12-10-21)33-18-5-2)24(26(29)31)28-16-14-27(6-3)15-17-28/h9-12H,4-8,13-20H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 457.62 g/mol, XLogP of 3.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).