3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

C25H29N3O3 — CID 110587783

IUPAC3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-28-24(29)22(18-8-14-21(15-9-18)31-4-2)23(25(28)30)26-19-10-12-20(13-11-19)27-16-6-5-7-17-27/h8-15,26H,3-7,16-17H2,1-2H3
InChIKeyOTAAYOAUOBIAGR-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.29
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione

3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110587783) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110587783
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-3-28-24(29)22(18-8-14-21(15-9-18)31-4-2)23(25(28)30)26-19-10-12-20(13-11-19)27-16-6-5-7-17-27/h8-15,26H,3-7,16-17H2,1-2H3
InChIKeyOTAAYOAUOBIAGR-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.29
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-1-propylpyrrole-2,5-dione
CID 110587753
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(4-ethoxyphenyl)-1-ethyl-4-(4-ethylanilino)pyrrole-2,5-dione
CID 110587799
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
3-(4-chlorophenyl)-1-ethyl-4-[4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 110599265
1-ethyl-3-(2-methoxyphenyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597612
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110588062
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110586356
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 110587783) is 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3ccc(N4CCCCC4)cc3)C(=O)N(CC)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is OTAAYOAUOBIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-28-24(29)22(18-8-14-21(15-9-18)31-4-2)23(25(28)30)26-19-10-12-20(13-11-19)27-16-6-5-7-17-27/h8-15,26H,3-7,16-17H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110587783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).