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

C27H32N2O3 — CID 110556513

IUPAC3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(OC)cc2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C27H32N2O3/c1-3-28(19-20-11-7-6-8-12-20)25-24(21-15-17-23(32-2)18-16-21)26(30)29(27(25)31)22-13-9-4-5-10-14-22/h6-8,11-12,15-18,22H,3-5,9-10,13-14,19H2,1-2H3
InChIKeyXLMAAMABHGCRKY-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.02
Rot. Bonds7

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

3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110556513) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110556513
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(OC)cc2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C27H32N2O3/c1-3-28(19-20-11-7-6-8-12-20)25-24(21-15-17-23(32-2)18-16-21)26(30)29(27(25)31)22-13-9-4-5-10-14-22/h6-8,11-12,15-18,22H,3-5,9-10,13-14,19H2,1-2H3
InChIKeyXLMAAMABHGCRKY-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-1-cyclooctyl-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578758
3-[benzyl(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558856
3-(4-benzylpiperidin-1-yl)-1-cyclohexyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556471
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583180
1-cyclooctyl-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580936
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110569859
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546629
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110556513) is 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(OC)cc2)C(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XLMAAMABHGCRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-3-28(19-20-11-7-6-8-12-20)25-24(21-15-17-23(32-2)18-16-21)26(30)29(27(25)31)22-13-9-4-5-10-14-22/h6-8,11-12,15-18,22H,3-5,9-10,13-14,19H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).