3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione

C27H33N3O3 — CID 110593054

IUPAC3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)17-30-26(31)24(20-5-11-23(33-4)12-6-20)25(27(30)32)28-21-7-9-22(10-8-21)29-15-13-19(3)14-16-29/h5-12,18-19,28H,13-17H2,1-4H3
InChIKeyQLMKNUUFGQVYHT-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.78
Rot. Bonds7

About 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione

3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110593054) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110593054
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)17-30-26(31)24(20-5-11-23(33-4)12-6-20)25(27(30)32)28-21-7-9-22(10-8-21)29-15-13-19(3)14-16-29/h5-12,18-19,28H,13-17H2,1-4H3
InChIKeyQLMKNUUFGQVYHT-UHFFFAOYSA-N
XLogP4.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.78
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-(4-ethylpiperazin-1-yl)anilino]-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593052
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593067
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616
3-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110593080
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110587964
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(4-ethoxyphenyl)-1-ethyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110587783
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110593054) is 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(N4CCC(C)CC4)cc3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is QLMKNUUFGQVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)17-30-26(31)24(20-5-11-23(33-4)12-6-20)25(27(30)32)28-21-7-9-22(10-8-21)29-15-13-19(3)14-16-29/h5-12,18-19,28H,13-17H2,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).