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

C26H29N3O4 — CID 110541553

IUPAC3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCCCC2)C1=O
InChIInChI=1S/C26H29N3O4/c1-27(18-19-10-6-5-7-11-19)24-23(20-14-16-22(17-15-20)29(32)33)25(30)28(26(24)31)21-12-8-3-2-4-9-13-21/h5-7,10-11,14-17,21H,2-4,8-9,12-13,18H2,1H3
InChIKeyDIIJQYSNBKZWFF-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.92
Rot. Bonds6

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

3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541553) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541553
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCCCC2)C1=O
InChIInChI=1S/C26H29N3O4/c1-27(18-19-10-6-5-7-11-19)24-23(20-14-16-22(17-15-20)29(32)33)25(30)28(26(24)31)21-12-8-3-2-4-9-13-21/h5-7,10-11,14-17,21H,2-4,8-9,12-13,18H2,1H3
InChIKeyDIIJQYSNBKZWFF-UHFFFAOYSA-N
XLogP4.92
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
1-cyclohexyl-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110543947
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-cyclooctyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541557
1-cycloheptyl-3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541532
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541553) is 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCCCC2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DIIJQYSNBKZWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-27(18-19-10-6-5-7-11-19)24-23(20-14-16-22(17-15-20)29(32)33)25(30)28(26(24)31)21-12-8-3-2-4-9-13-21/h5-7,10-11,14-17,21H,2-4,8-9,12-13,18H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).