N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide

C19H17BrN2O3 — CID 2679509

IUPACN-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C19H17BrN2O3/c1-12-11-13(8-9-16(12)20)21-17(23)7-4-10-22-18(24)14-5-2-3-6-15(14)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)
InChIKeyUDRKAEFYVXIFLG-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.77
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide

N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 2679509) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID2679509
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C19H17BrN2O3/c1-12-11-13(8-9-16(12)20)21-17(23)7-4-10-22-18(24)14-5-2-3-6-15(14)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)
InChIKeyUDRKAEFYVXIFLG-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 2679509) is N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide is Cc1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is UDRKAEFYVXIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12-11-13(8-9-16(12)20)21-17(23)7-4-10-22-18(24)14-5-2-3-6-15(14)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 401.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 2679509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).