1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C26H39N3O4 — CID 110551522

IUPAC1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C26H39N3O4/c1-4-5-6-7-12-29-25(31)23(21-8-10-22(11-9-21)33-19-20(2)3)24(26(29)32)28-15-13-27(14-16-28)17-18-30/h8-11,20,30H,4-7,12-19H2,1-3H3
InChIKeyXOGLOCVZEWCHFS-UHFFFAOYSA-N
MW457.62 g/mol
LogP2.99
Rot. Bonds12

About 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551522) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551522
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CCO)CC2)C1=O
InChIInChI=1S/C26H39N3O4/c1-4-5-6-7-12-29-25(31)23(21-8-10-22(11-9-21)33-19-20(2)3)24(26(29)32)28-15-13-27(14-16-28)17-18-30/h8-11,20,30H,4-7,12-19H2,1-3H3
InChIKeyXOGLOCVZEWCHFS-UHFFFAOYSA-N
XLogP2.99
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.99
H-Bond Donors ≤ 51
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)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551320
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
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577092
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120
3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110547175
3-(4-methoxyphenyl)-4-morpholin-4-yl-1-octylpyrrole-2,5-dione
CID 110556960

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551522) is 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N2CCN(CCO)CC2)C1=O.
What is the InChIKey of 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is XOGLOCVZEWCHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-4-5-6-7-12-29-25(31)23(21-8-10-22(11-9-21)33-19-20(2)3)24(26(29)32)28-15-13-27(14-16-28)17-18-30/h8-11,20,30H,4-7,12-19H2,1-3H3.
What are the key properties of 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 457.62 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).