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

C25H37N3O3 — CID 110576612

IUPAC3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-7-8-15-28-24(29)22(19-9-11-21(12-10-19)31-18-6-2)23(25(28)30)27(4)20-13-16-26(3)17-14-20/h9-12,20H,5-8,13-18H2,1-4H3
InChIKeyRDXOVZBXHYWCQB-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.77
Rot. Bonds10

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

3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576612) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576612
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-7-8-15-28-24(29)22(19-9-11-21(12-10-19)31-18-6-2)23(25(28)30)27(4)20-13-16-26(3)17-14-20/h9-12,20H,5-8,13-18H2,1-4H3
InChIKeyRDXOVZBXHYWCQB-UHFFFAOYSA-N
XLogP3.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.77
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-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577030
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919
3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
CID 110566529
3-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549160
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylpyrrole-2,5-dione
CID 110547621
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110568478
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574287
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110547650
3-(3,5-dimethylpiperidin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577178
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576612) is 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc(OCCC)cc2)=C(N(C)C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RDXOVZBXHYWCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-7-8-15-28-24(29)22(19-9-11-21(12-10-19)31-18-6-2)23(25(28)30)27(4)20-13-16-26(3)17-14-20/h9-12,20H,5-8,13-18H2,1-4H3.
What are the key properties of 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 427.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).