1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

C25H28ClN3O3 — CID 110547650

IUPAC1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-4-32-21-11-5-17(6-12-21)22-23(28(3)19-13-15-27(2)16-14-19)25(31)29(24(22)30)20-9-7-18(26)8-10-20/h5-12,19H,4,13-16H2,1-3H3
InChIKeyXQURDEWFKBGJNS-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.05
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110547650) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110547650
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-4-32-21-11-5-17(6-12-21)22-23(28(3)19-13-15-27(2)16-14-19)25(31)29(24(22)30)20-9-7-18(26)8-10-20/h5-12,19H,4,13-16H2,1-3H3
InChIKeyXQURDEWFKBGJNS-UHFFFAOYSA-N
XLogP4.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621
1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545214
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110570872
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085
1-[4-(dimethylamino)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-phenylpyrrole-2,5-dione
CID 110558728
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545929
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
1-(4-chloro-2-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574407
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577030
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576612
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110569191

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110547650) is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is CCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is XQURDEWFKBGJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-4-32-21-11-5-17(6-12-21)22-23(28(3)19-13-15-27(2)16-14-19)25(31)29(24(22)30)20-9-7-18(26)8-10-20/h5-12,19H,4,13-16H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).