3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

C29H36N2O2 — CID 110578758

IUPAC3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(C2CCCCCCC2)C1=O
InChIInChI=1S/C29H36N2O2/c1-4-30(20-23-13-9-8-10-14-23)27-26(25-18-17-21(2)19-22(25)3)28(32)31(29(27)33)24-15-11-6-5-7-12-16-24/h8-10,13-14,17-19,24H,4-7,11-12,15-16,20H2,1-3H3
InChIKeyUEHGUCIWDKOKJJ-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.02
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110578758) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110578758
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(C2CCCCCCC2)C1=O
InChIInChI=1S/C29H36N2O2/c1-4-30(20-23-13-9-8-10-14-23)27-26(25-18-17-21(2)19-22(25)3)28(32)31(29(27)33)24-15-11-6-5-7-12-16-24/h8-10,13-14,17-19,24H,4-7,11-12,15-16,20H2,1-3H3
InChIKeyUEHGUCIWDKOKJJ-UHFFFAOYSA-N
XLogP6.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
3-(4-benzylpiperazin-1-yl)-1-cyclohexyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578689
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579739
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578697
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578710
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
3-[benzyl(ethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578694
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110578758) is 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(C2CCCCCCC2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is UEHGUCIWDKOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-4-30(20-23-13-9-8-10-14-23)27-26(25-18-17-21(2)19-22(25)3)28(32)31(29(27)33)24-15-11-6-5-7-12-16-24/h8-10,13-14,17-19,24H,4-7,11-12,15-16,20H2,1-3H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 444.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).