[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C20H25N3O5 — CID 7830031

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-22(2)14-9-7-13(8-10-14)21-17(24)12-28-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,21,24)/t15-,16-/m1/s1
InChIKeyLKVVYANFAOWMDR-HZPDHXFCSA-N
MW387.44 g/mol
LogP1.41
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7830031) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7830031
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-22(2)14-9-7-13(8-10-14)21-17(24)12-28-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,21,24)/t15-,16-/m1/s1
InChIKeyLKVVYANFAOWMDR-HZPDHXFCSA-N
XLogP1.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7836225
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513990
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906670
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2382642
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939915
[2-(3-iodoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2469091
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2423184

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 7830031) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is CN(C)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is LKVVYANFAOWMDR-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-22(2)14-9-7-13(8-10-14)21-17(24)12-28-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,21,24)/t15-,16-/m1/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 387.44 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7830031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).