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

C25H37N3O2 — CID 110549352

IUPAC3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C25H37N3O2/c1-6-7-8-9-14-28-24(29)22(20-11-10-18(2)19(3)17-20)23(25(28)30)27(5)21-12-15-26(4)16-13-21/h10-11,17,21H,6-9,12-16H2,1-5H3
InChIKeyFCXURVFWAKJBME-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.99
Rot. Bonds8

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

3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110549352) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110549352
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C25H37N3O2/c1-6-7-8-9-14-28-24(29)22(20-11-10-18(2)19(3)17-20)23(25(28)30)27(5)21-12-15-26(4)16-13-21/h10-11,17,21H,6-9,12-16H2,1-5H3
InChIKeyFCXURVFWAKJBME-UHFFFAOYSA-N
XLogP3.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-1-(3-methoxypropyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549160
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576612
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
CID 110566529
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110568478
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769
3-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110550642
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110549352) is 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(C)c(C)c2)=C(N(C)C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is FCXURVFWAKJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-6-7-8-9-14-28-24(29)22(20-11-10-18(2)19(3)17-20)23(25(28)30)27(5)21-12-15-26(4)16-13-21/h10-11,17,21H,6-9,12-16H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 411.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110549352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).