1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

C26H29ClN2O2 — CID 110548464

IUPAC1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1C
InChIInChI=1S/C26H29ClN2O2/c1-16-11-17(2)14-28(13-16)24-23(21-8-5-18(3)19(4)12-21)25(30)29(26(24)31)15-20-6-9-22(27)10-7-20/h5-10,12,16-17H,11,13-15H2,1-4H3
InChIKeyAHTARZHGAXSZMA-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.21
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione

1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110548464) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110548464
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1C
InChIInChI=1S/C26H29ClN2O2/c1-16-11-17(2)14-28(13-16)24-23(21-8-5-18(3)19(4)12-21)25(30)29(26(24)31)15-20-6-9-22(27)10-7-20/h5-10,12,16-17H,11,13-15H2,1-4H3
InChIKeyAHTARZHGAXSZMA-UHFFFAOYSA-N
XLogP5.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578104
3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578158
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110548440
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110548709
3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549181
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562357
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574953
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578103
3-(4-chlorophenyl)-1-(2,5-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570708
3-(3,5-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione (CID 110548464) is 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is AHTARZHGAXSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-16-11-17(2)14-28(13-16)24-23(21-8-5-18(3)19(4)12-21)25(30)29(26(24)31)15-20-6-9-22(27)10-7-20/h5-10,12,16-17H,11,13-15H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 436.98 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).