3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C27H27N3O3 — CID 110576526

IUPAC3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-16-33-23-13-11-22(12-14-23)24-25(29(2)18-20-8-5-4-6-9-20)27(32)30(26(24)31)19-21-10-7-15-28-17-21/h4-15,17H,3,16,18-19H2,1-2H3
InChIKeyCZNJTQRWORWEDJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.28
Rot. Bonds9

About 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110576526) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110576526
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-16-33-23-13-11-22(12-14-23)24-25(29(2)18-20-8-5-4-6-9-20)27(32)30(26(24)31)19-21-10-7-15-28-17-21/h4-15,17H,3,16,18-19H2,1-2H3
InChIKeyCZNJTQRWORWEDJ-UHFFFAOYSA-N
XLogP4.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.28
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-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563959
3-phenyl-4-(3-propoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594393
3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575021
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]pyrrole-2,5-dione
CID 110569241
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110546452
3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569436
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543505
3-(N-ethylanilino)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576504
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-propylpyrrole-2,5-dione
CID 110569609
N-[4-[1-benzyl-4-[benzyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562529
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569648

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110576526) is 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is CZNJTQRWORWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-16-33-23-13-11-22(12-14-23)24-25(29(2)18-20-8-5-4-6-9-20)27(32)30(26(24)31)19-21-10-7-15-28-17-21/h4-15,17H,3,16,18-19H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).