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

C17H18N2O2 — CID 2876195

IUPAC4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3
InChIKeyVWJPNUBIMLXYKY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.17
Rot. Bonds3

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

4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2876195) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2876195
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3
InChIKeyVWJPNUBIMLXYKY-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.17
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

3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2708827
2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-4-methyl-N-phenylpentanamide
CID 2967437
N-(3-chlorophenyl)-N-[(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)methyl]acetamide
CID 3116643
2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 653789
4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N,N-diethylbenzamide
CID 50910
2-(3-toluidinomethyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 2849981
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]urea
CID 3238938
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 3239586
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-methylcyclohexyl)benzamide
CID 4328205
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-methylphenyl)acetamide
CID 5134234
1-[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-(4-methylphenyl)urea
CID 5307564

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2876195) is 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VWJPNUBIMLXYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10-2-6-13(7-3-10)18-9-19-16(20)14-11-4-5-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,18H,8-9H2,1H3.
What are the key properties of 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 282.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2876195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).