1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C27H32N2O3 — CID 110576409

IUPAC1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-4-17-32-23-11-9-22(10-12-23)24-25(28-15-13-20(3)14-16-28)27(31)29(26(24)30)18-21-7-5-19(2)6-8-21/h5-12,20H,4,13-18H2,1-3H3
InChIKeyZOTZKAZSLQKKIF-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.80
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576409) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576409
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-4-17-32-23-11-9-22(10-12-23)24-25(28-15-13-20(3)14-16-28)27(31)29(26(24)30)18-21-7-5-19(2)6-8-21/h5-12,20H,4,13-18H2,1-3H3
InChIKeyZOTZKAZSLQKKIF-UHFFFAOYSA-N
XLogP4.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-(3-methoxypropyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576912
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-(4-methylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577159
1-[(4-chlorophenyl)methyl]-3-morpholin-4-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576392
4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572820
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577363
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110546725
1-(2-methoxyethyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110572522
1-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110550998

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576409) is 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCC(C)CC3)C(=O)N(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ZOTZKAZSLQKKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-17-32-23-11-9-22(10-12-23)24-25(28-15-13-20(3)14-16-28)27(31)29(26(24)30)18-21-7-5-19(2)6-8-21/h5-12,20H,4,13-18H2,1-3H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).