1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C27H33N3O2 — CID 110572943

IUPAC1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C27H33N3O2/c1-3-4-5-9-16-30-26(31)24(22-14-12-21(2)13-15-22)25(27(30)32)29-19-17-28(18-20-29)23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-20H2,1-2H3
InChIKeyMSVQNPPAUNANOJ-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.48
Rot. Bonds8

About 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110572943) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110572943
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C27H33N3O2/c1-3-4-5-9-16-30-26(31)24(22-14-12-21(2)13-15-22)25(27(30)32)29-19-17-28(18-20-29)23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-20H2,1-2H3
InChIKeyMSVQNPPAUNANOJ-UHFFFAOYSA-N
XLogP4.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560217
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
3-(4-methoxyphenyl)-4-morpholin-4-yl-1-octylpyrrole-2,5-dione
CID 110556960
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556763

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 110572943) is 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)cc2)=C(N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is MSVQNPPAUNANOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-3-4-5-9-16-30-26(31)24(22-14-12-21(2)13-15-22)25(27(30)32)29-19-17-28(18-20-29)23-10-7-6-8-11-23/h6-8,10-15H,3-5,9,16-20H2,1-2H3.
What are the key properties of 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 431.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110572943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).