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

C17H20BrN3O5 — CID 108574033

IUPAC2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)COC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H20BrN3O5/c1-10(2)9-26-17(25)20-6-5-19-14(22)8-21-15(23)12-4-3-11(18)7-13(12)16(21)24/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyRKDZCUBCDXQRGX-UHFFFAOYSA-N
MW426.27 g/mol
LogP1.54
Rot. Bonds7

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

2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate (PubChem CID 108574033) has the molecular formula C17H20BrN3O5 and a molecular weight of 426.27 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
PubChem CID108574033
Molecular FormulaC17H20BrN3O5
Molecular Weight426.27 g/mol
Exact Mass425.06
IUPAC Name2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
SMILESCC(C)COC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C17H20BrN3O5/c1-10(2)9-26-17(25)20-6-5-19-14(22)8-21-15(23)12-4-3-11(18)7-13(12)16(21)24/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyRKDZCUBCDXQRGX-UHFFFAOYSA-N
XLogP1.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 51.54
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-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120655070
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
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
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
[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932343

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate (CID 108574033) is 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate is CC(C)COC(=O)NCCNC(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is RKDZCUBCDXQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O5/c1-10(2)9-26-17(25)20-6-5-19-14(22)8-21-15(23)12-4-3-11(18)7-13(12)16(21)24/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate?
2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 426.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 108574033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).