4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide

C23H25N3O5 — CID 108538869

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
SMILESCOc1ccc(CC(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-31-17-10-8-16(9-11-17)15-21(28)25-13-12-24-20(27)7-4-14-26-22(29)18-5-2-3-6-19(18)23(26)30/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCVBKXXLVXDYQGD-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.55
Rot. Bonds10

About 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide (PubChem CID 108538869) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
PubChem CID108538869
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
SMILESCOc1ccc(CC(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-31-17-10-8-16(9-11-17)15-21(28)25-13-12-24-20(27)7-4-14-26-22(29)18-5-2-3-6-19(18)23(26)30/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCVBKXXLVXDYQGD-UHFFFAOYSA-N
XLogP1.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-4-methoxybenzamide
CID 108537858
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670
N-[2-(5-chloro-1,3-dioxoisoindol-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113082264
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide (CID 108538869) is 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide is COc1ccc(CC(=O)NCCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide?
The InChIKey is CVBKXXLVXDYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-17-10-8-16(9-11-17)15-21(28)25-13-12-24-20(27)7-4-14-26-22(29)18-5-2-3-6-19(18)23(26)30/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide has a molecular weight of 423.47 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide is sourced from PubChem (CID 108538869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).