2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide

C22H25N3O5 — CID 55344146

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H25N3O5/c1-3-24(11-17(26)23-15-5-4-6-16(10-15)30-2)18(27)12-25-21(28)19-13-7-8-14(9-13)20(19)22(25)29/h4-8,10,13-14,19-20H,3,9,11-12H2,1-2H3,(H,23,26)
InChIKeyBDPILPVFKZSNEX-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.29
Rot. Bonds7

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide (PubChem CID 55344146) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
PubChem CID55344146
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H25N3O5/c1-3-24(11-17(26)23-15-5-4-6-16(10-15)30-2)18(27)12-25-21(28)19-13-7-8-14(9-13)20(19)22(25)29/h4-8,10,13-14,19-20H,3,9,11-12H2,1-2H3,(H,23,26)
InChIKeyBDPILPVFKZSNEX-UHFFFAOYSA-N
XLogP1.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
CID 43011197
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 43011201
2-[ethyl-(2-phenoxyacetyl)amino]-N-(3-methoxyphenyl)acetamide
CID 9094787
methyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 124628761
ethyl 3-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 98394290
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
4-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 120559009
2-[[2-(2-ethoxyphenoxy)acetyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 7958649
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 9006710
1-cyclopentyl-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 55359330
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
1-amino-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119729055

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide (CID 55344146) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide is CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide?
The InChIKey is BDPILPVFKZSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-24(11-17(26)23-15-5-4-6-16(10-15)30-2)18(27)12-25-21(28)19-13-7-8-14(9-13)20(19)22(25)29/h4-8,10,13-14,19-20H,3,9,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 55344146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).