4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H20N2O2 — CID 3116626

IUPAC4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C)c(NCN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C18H20N2O2/c1-10-3-4-11(2)14(7-10)19-9-20-17(21)15-12-5-6-13(8-12)16(15)18(20)22/h3-7,12-13,15-16,19H,8-9H2,1-2H3
InChIKeyYLJDBQDWOQWHCJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.48
Rot. Bonds3

About 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3116626) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3116626
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C)c(NCN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C18H20N2O2/c1-10-3-4-11(2)14(7-10)19-9-20-17(21)15-12-5-6-13(8-12)16(15)18(20)22/h3-7,12-13,15-16,19H,8-9H2,1-2H3
InChIKeyYLJDBQDWOQWHCJ-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
(3aS,7aR)-2-[(2,5-dimethylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247789
(1R,2S,6R,7R)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309658
(1S,2S,6S,7S)-4-[[(4-methylquinolin-8-yl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306153
N-(5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23306599
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98120900
(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309389
(1R,2R,6S,7R)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575687
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
(1R,2S,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7115679
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3116626) is 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C)c(NCN2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YLJDBQDWOQWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-10-3-4-11(2)14(7-10)19-9-20-17(21)15-12-5-6-13(8-12)16(15)18(20)22/h3-7,12-13,15-16,19H,8-9H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 296.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3116626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).