N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide

C16H18BrN3O5 — CID 108542690

IUPACN-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H18BrN3O5/c1-25-7-4-13(21)18-5-6-19-14(22)9-20-15(23)11-3-2-10(17)8-12(11)16(20)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,19,22)
InChIKeyBTYHYRJYQWNIMW-UHFFFAOYSA-N
MW412.24 g/mol
LogP0.31
Rot. Bonds8

About N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide

N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide (PubChem CID 108542690) has the molecular formula C16H18BrN3O5 and a molecular weight of 412.24 g/mol. Its IUPAC name is N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
PubChem CID108542690
Molecular FormulaC16H18BrN3O5
Molecular Weight412.24 g/mol
Exact Mass411.04
IUPAC NameN-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H18BrN3O5/c1-25-7-4-13(21)18-5-6-19-14(22)9-20-15(23)11-3-2-10(17)8-12(11)16(20)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,19,22)
InChIKeyBTYHYRJYQWNIMW-UHFFFAOYSA-N
XLogP0.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 50.31
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

2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574033
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
2-(5-bromo-2,3-dioxoindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 61486272
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 30425605

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide?
The IUPAC name of N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide (CID 108542690) is N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide.
What is the SMILES notation for N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide?
The canonical SMILES for N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide is COCCC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide?
The InChIKey is BTYHYRJYQWNIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O5/c1-25-7-4-13(21)18-5-6-19-14(22)9-20-15(23)11-3-2-10(17)8-12(11)16(20)24/h2-3,8H,4-7,9H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide?
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide has a molecular weight of 412.24 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide is sourced from PubChem (CID 108542690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).