(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H18N2O3 — CID 749597

IUPAC(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(NCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3/t13-,14+
InChIKeyXITSOQZIMPFVRP-OKILXGFUSA-N
MW286.33 g/mol
LogP2.02
Rot. Bonds4

About (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 749597) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID749597
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(NCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3/t13-,14+
InChIKeyXITSOQZIMPFVRP-OKILXGFUSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 7733779
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
1-[(4-methoxyanilino)methyl]pyrrolidine-2,5-dione
CID 748195
(3aR,7aR)-2-[(3,4-dimethylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749596
(1S,2R,6S,7R,8S,10S)-4-[(4-methoxyanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98106060
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3114411
(3aS,7aS)-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749567
(3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712409
(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2058206

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 749597) is (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(NCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XITSOQZIMPFVRP-OKILXGFUSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3/t13-,14+.
What are the key properties of (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 286.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 749597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).