4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide

C20H20BrN3O4 — CID 55723602

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide
SMILESCCOc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1
InChIInChI=1S/C20H20BrN3O4/c1-2-28-18-10-13(7-8-22-18)12-23-17(25)4-3-9-24-19(26)15-6-5-14(21)11-16(15)20(24)27/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,25)
InChIKeyRHZSHLYBOFPUKZ-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.94
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide (PubChem CID 55723602) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide
PubChem CID55723602
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide
SMILESCCOc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1
InChIInChI=1S/C20H20BrN3O4/c1-2-28-18-10-13(7-8-22-18)12-23-17(25)4-3-9-24-19(26)15-6-5-14(21)11-16(15)20(24)27/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,25)
InChIKeyRHZSHLYBOFPUKZ-UHFFFAOYSA-N
XLogP2.94
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
CID 55539298
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(furan-3-ylmethyl)butanamide
CID 55703106
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
CID 55797494
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32586251

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide (CID 55723602) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide is CCOc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide?
The InChIKey is RHZSHLYBOFPUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-2-28-18-10-13(7-8-22-18)12-23-17(25)4-3-9-24-19(26)15-6-5-14(21)11-16(15)20(24)27/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,25).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide has a molecular weight of 446.30 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]butanamide is sourced from PubChem (CID 55723602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).