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

C19H18BrN3O4 — CID 55539298

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1
InChIInChI=1S/C19H18BrN3O4/c1-27-17-9-12(6-7-21-17)11-22-16(24)3-2-8-23-18(25)14-5-4-13(20)10-15(14)19(23)26/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)
InChIKeyHASKJHVCGRRTQO-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.55
Rot. Bonds7

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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide (PubChem CID 55539298) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
PubChem CID55539298
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1
InChIInChI=1S/C19H18BrN3O4/c1-27-17-9-12(6-7-21-17)11-22-16(24)3-2-8-23-18(25)14-5-4-13(20)10-15(14)19(23)26/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)
InChIKeyHASKJHVCGRRTQO-UHFFFAOYSA-N
XLogP2.55
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.55
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-ethoxy-4-pyridinyl)methyl]butanamide
CID 55723602
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-methoxybutanamide
CID 33101260
5-chloro-N-[(2-methoxy-4-pyridinyl)methyl]pentanamide
CID 62994356
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32586251
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide (CID 55539298) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide is COc1cc(CNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)ccn1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide?
The InChIKey is HASKJHVCGRRTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-27-17-9-12(6-7-21-17)11-22-16(24)3-2-8-23-18(25)14-5-4-13(20)10-15(14)19(23)26/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]butanamide has a molecular weight of 432.27 g/mol, XLogP of 2.55, 7 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-methoxy-4-pyridinyl)methyl]butanamide is sourced from PubChem (CID 55539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).