N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C24H31N3O6 — CID 3336069

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H31N3O6/c1-3-32-20-14-19(26-9-11-31-12-10-26)21(33-4-2)13-18(20)25-22(28)15-27-23(29)16-7-5-6-8-17(16)24(27)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,25,28)
InChIKeyJHLGMFGCMBZSSD-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.21
Rot. Bonds8

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 3336069) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID3336069
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H31N3O6/c1-3-32-20-14-19(26-9-11-31-12-10-26)21(33-4-2)13-18(20)25-22(28)15-27-23(29)16-7-5-6-8-17(16)24(27)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,25,28)
InChIKeyJHLGMFGCMBZSSD-UHFFFAOYSA-N
XLogP2.21
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 3336069) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is JHLGMFGCMBZSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-3-32-20-14-19(26-9-11-31-12-10-26)21(33-4-2)13-18(20)25-22(28)15-27-23(29)16-7-5-6-8-17(16)24(27)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,25,28).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 457.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 3336069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).