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

C23H27N3O4 — CID 43006679

IUPACN-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C23H27N3O4/c27-19(14-26-22(28)20-16-6-7-17(10-16)21(20)23(26)29)24-11-18-13-25(8-9-30-18)12-15-4-2-1-3-5-15/h1-7,16-18,20-21H,8-14H2,(H,24,27)
InChIKeyDUDAXMPLUPTFSL-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.81
Rot. Bonds6

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

N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 43006679) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID43006679
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C23H27N3O4/c27-19(14-26-22(28)20-16-6-7-17(10-16)21(20)23(26)29)24-11-18-13-25(8-9-30-18)12-15-4-2-1-3-5-15/h1-7,16-18,20-21H,8-14H2,(H,24,27)
InChIKeyDUDAXMPLUPTFSL-UHFFFAOYSA-N
XLogP0.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.81
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-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetamide
CID 51934849
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
2-anilino-N-[(4-benzylmorpholin-2-yl)methyl]acetamide;dihydrochloride
CID 119829861
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 8504076
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98460088
2-[4-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 24574968
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038
CID 59866910
CID 59866910
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 39472023
N-[(4-benzylmorpholin-2-yl)methyl]-2-(4-formylphenoxy)acetamide
CID 78789738
N-[(4-benzylmorpholin-2-yl)methyl]-2-(4-cyanophenoxy)acetamide
CID 24546062

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 43006679) is N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1CN(Cc2ccccc2)CCO1.
What is the InChIKey of N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is DUDAXMPLUPTFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-19(14-26-22(28)20-16-6-7-17(10-16)21(20)23(26)29)24-11-18-13-25(8-9-30-18)12-15-4-2-1-3-5-15/h1-7,16-18,20-21H,8-14H2,(H,24,27).
What are the key properties of N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylmorpholin-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 43006679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).