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

C23H31Cl2N3O2 — CID 110568478

IUPAC3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C23H31Cl2N3O2/c1-4-5-6-7-12-28-22(29)20(18-9-8-16(24)15-19(18)25)21(23(28)30)27(3)17-10-13-26(2)14-11-17/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyZRVULSCCMLZFIQ-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.68
Rot. Bonds8

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

3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110568478) has the molecular formula C23H31Cl2N3O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110568478
Molecular FormulaC23H31Cl2N3O2
Molecular Weight452.43 g/mol
Exact Mass451.18
IUPAC Name3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)C2CCN(C)CC2)C1=O
InChIInChI=1S/C23H31Cl2N3O2/c1-4-5-6-7-12-28-22(29)20(18-9-8-16(24)15-19(18)25)21(23(28)30)27(3)17-10-13-26(2)14-11-17/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyZRVULSCCMLZFIQ-UHFFFAOYSA-N
XLogP4.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.68
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-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-octylpyrrole-2,5-dione
CID 110566529
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-pentyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576612
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578114
3-(4-chlorophenyl)sulfanyl-4-(2,4-dichlorophenyl)-1-pentylpyrrole-2,5-dione
CID 110568096
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569919
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110569191
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110543156
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
CID 110570082
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110568478) is 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(N(C)C2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is ZRVULSCCMLZFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O2/c1-4-5-6-7-12-28-22(29)20(18-9-8-16(24)15-19(18)25)21(23(28)30)27(3)17-10-13-26(2)14-11-17/h8-9,15,17H,4-7,10-14H2,1-3H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 452.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110568478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).