(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19ClN2O3 — CID 2058206

IUPAC(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(NCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19ClN2O3/c1-23-13-5-3-12(4-6-13)19-8-9-20-16(21)14-7-2-11(18)10-15(14)17(20)22/h2-6,14-15,19H,7-10H2,1H3/t14-,15-/m0/s1
InChIKeyYCJQSUFCUSANTO-GJZGRUSLSA-N
MW334.80 g/mol
LogP2.62
Rot. Bonds5

About (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2058206) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2058206
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(NCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19ClN2O3/c1-23-13-5-3-12(4-6-13)19-8-9-20-16(21)14-7-2-11(18)10-15(14)17(20)22/h2-6,14-15,19H,7-10H2,1H3/t14-,15-/m0/s1
InChIKeyYCJQSUFCUSANTO-GJZGRUSLSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.62
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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Related Compounds

(3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712409
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2910093
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
(3aS,7aR)-5-chloro-2-[(3-methylanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98127588
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712391
5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 90485172

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2058206) is (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(NCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YCJQSUFCUSANTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-23-13-5-3-12(4-6-13)19-8-9-20-16(21)14-7-2-11(18)10-15(14)17(20)22/h2-6,14-15,19H,7-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 334.80 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2058206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).