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

C17H19ClN2O3 — CID 712409

IUPAC(3aR,7aR)-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-/m1/s1
InChIKeyYCJQSUFCUSANTO-HUUCEWRRSA-N
MW334.80 g/mol
LogP2.62
Rot. Bonds5

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

(3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 712409) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID712409
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name(3aR,7aR)-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-/m1/s1
InChIKeyYCJQSUFCUSANTO-HUUCEWRRSA-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

(3aS,7aS)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2058206
(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 (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 712409) is (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-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 (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YCJQSUFCUSANTO-HUUCEWRRSA-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-/m1/s1.
What are the key properties of (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-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 (3aR,7aR)-5-chloro-2-[2-(4-methoxyanilino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 712409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).