1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

C25H29N3O3 — CID 110555730

IUPAC1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(OC)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-4-26(5-2)19-10-12-20(13-11-19)28-24(29)22(18-8-14-21(31-3)15-9-18)23(25(28)30)27-16-6-7-17-27/h8-15H,4-7,16-17H2,1-3H3
InChIKeyMBUHUZKGIVUWTL-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione

1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (PubChem CID 110555730) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
PubChem CID110555730
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(c3ccc(OC)cc3)=C(N3CCCC3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-4-26(5-2)19-10-12-20(13-11-19)28-24(29)22(18-8-14-21(31-3)15-9-18)23(25(28)30)27-16-6-7-17-27/h8-15H,4-7,16-17H2,1-3H3
InChIKeyMBUHUZKGIVUWTL-UHFFFAOYSA-N
XLogP3.92
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

1-[4-(diethylamino)phenyl]-3-(4-methylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110571763
3-(4-methoxyphenyl)-1-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557556
3-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569107
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557226
1-[3-(dimethylamino)phenyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110558135
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575861
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione (CID 110555730) is 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(c3ccc(OC)cc3)=C(N3CCCC3)C2=O)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
The InChIKey is MBUHUZKGIVUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-26(5-2)19-10-12-20(13-11-19)28-24(29)22(18-8-14-21(31-3)15-9-18)23(25(28)30)27-16-6-7-17-27/h8-15H,4-7,16-17H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione?
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).