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

C26H39N3O3 — CID 110566529

IUPAC3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2OC)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C26H39N3O3/c1-5-6-7-8-9-12-17-29-25(30)23(21-13-10-11-14-22(21)32-4)24(26(29)31)28(3)20-15-18-27(2)19-16-20/h10-11,13-14,20H,5-9,12,15-19H2,1-4H3
InChIKeyPRQFEVFHZZTNFM-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.16
Rot. Bonds11

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

3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione (PubChem CID 110566529) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
PubChem CID110566529
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2OC)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C26H39N3O3/c1-5-6-7-8-9-12-17-29-25(30)23(21-13-10-11-14-22(21)32-4)24(26(29)31)28(3)20-15-18-27(2)19-16-20/h10-11,13-14,20H,5-9,12,15-19H2,1-4H3
InChIKeyPRQFEVFHZZTNFM-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110566477
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566202
3-(N-ethylanilino)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566335
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565770
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110568478
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-[2-hydroxyethyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565774
1-(3-butoxypropyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110566422
1-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566903
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576612
3-(2-methoxyphenyl)-1-octyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110566520
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione?
The IUPAC name of 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione (CID 110566529) is 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccccc2OC)=C(N(C)C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione?
The InChIKey is PRQFEVFHZZTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-5-6-7-8-9-12-17-29-25(30)23(21-13-10-11-14-22(21)32-4)24(26(29)31)28(3)20-15-18-27(2)19-16-20/h10-11,13-14,20H,5-9,12,15-19H2,1-4H3.
What are the key properties of 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione?
3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione has a molecular weight of 441.62 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione is sourced from PubChem (CID 110566529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).