2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H22N2O3 — CID 4985147

IUPAC2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-11-3-8-14-15(9-11)17(21)19(16(14)20)10-18-12-4-6-13(22-2)7-5-12/h4-7,11,14-15,18H,3,8-10H2,1-2H3
InChIKeyQNCZBNZAUAVPQB-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.49
Rot. Bonds4

About 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4985147) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4985147
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-11-3-8-14-15(9-11)17(21)19(16(14)20)10-18-12-4-6-13(22-2)7-5-12/h4-7,11,14-15,18H,3,8-10H2,1-2H3
InChIKeyQNCZBNZAUAVPQB-UHFFFAOYSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4985147) is 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(NCN2C(=O)C3CCC(C)CC3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QNCZBNZAUAVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-3-8-14-15(9-11)17(21)19(16(14)20)10-18-12-4-6-13(22-2)7-5-12/h4-7,11,14-15,18H,3,8-10H2,1-2H3.
What are the key properties of 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4985147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).