3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

C28H35N3O3 — CID 110589159

IUPAC3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C28H35N3O3/c1-4-34-18-8-17-31-27(32)25(22-10-9-20(2)21(3)19-22)26(28(31)33)29-23-11-13-24(14-12-23)30-15-6-5-7-16-30/h9-14,19,29H,4-8,15-18H2,1-3H3
InChIKeyHARYCUCHVYPBIY-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.91
Rot. Bonds9

About 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110589159) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110589159
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C28H35N3O3/c1-4-34-18-8-17-31-27(32)25(22-10-9-20(2)21(3)19-22)26(28(31)33)29-23-11-13-24(14-12-23)30-15-6-5-7-16-30/h9-14,19,29H,4-8,15-18H2,1-3H3
InChIKeyHARYCUCHVYPBIY-UHFFFAOYSA-N
XLogP4.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586356
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597724
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
N-[4-[1-(2-methoxyethyl)-2,5-dioxo-4-(4-pyrrolidin-1-ylanilino)pyrrol-3-yl]phenyl]acetamide
CID 110596455
3-(3,5-dimethylanilino)-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110594862

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 110589159) is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is HARYCUCHVYPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-4-34-18-8-17-31-27(32)25(22-10-9-20(2)21(3)19-22)26(28(31)33)29-23-11-13-24(14-12-23)30-15-6-5-7-16-30/h9-14,19,29H,4-8,15-18H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 461.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).