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

C25H28ClN3O3 — CID 110555926

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-27-14-12-19(13-15-27)28(2)23-22(17-8-10-20(32-3)11-9-17)24(30)29(25(23)31)16-18-6-4-5-7-21(18)26/h4-11,19H,12-16H2,1-3H3
InChIKeyOLADVLRBXPDQQK-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.65
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110555926) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110555926
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H28ClN3O3/c1-27-14-12-19(13-15-27)28(2)23-22(17-8-10-20(32-3)11-9-17)24(30)29(25(23)31)16-18-6-4-5-7-21(18)26/h4-11,19H,12-16H2,1-3H3
InChIKeyOLADVLRBXPDQQK-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110543280
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555914
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110569191
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572252
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110556703
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566202
4-[3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558085
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
1-(2,5-dimethoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573666
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110555926) is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is COc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(Cc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is OLADVLRBXPDQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-27-14-12-19(13-15-27)28(2)23-22(17-8-10-20(32-3)11-9-17)24(30)29(25(23)31)16-18-6-4-5-7-21(18)26/h4-11,19H,12-16H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110555926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).