2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide

C13H17BrN2O3 — CID 62855576

IUPAC2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cccc(OCC(=O)NC)c1
InChIInChI=1S/C13H17BrN2O3/c1-3-11(14)13(18)16-9-5-4-6-10(7-9)19-8-12(17)15-2/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyCPRLWCSFTNAUSV-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.92
Rot. Bonds6

About 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide

2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide (PubChem CID 62855576) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide
PubChem CID62855576
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cccc(OCC(=O)NC)c1
InChIInChI=1S/C13H17BrN2O3/c1-3-11(14)13(18)16-9-5-4-6-10(7-9)19-8-12(17)15-2/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyCPRLWCSFTNAUSV-UHFFFAOYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-methoxyphenyl)butanamide
CID 50742538
2-(butan-2-ylamino)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetamide
CID 60852115
2-amino-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetamide
CID 43705402
N-methyl-2-[3-(2-methylbutylamino)phenoxy]acetamide
CID 43693352
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
2,2,3,3-tetrafluoro-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]propanamide
CID 103732751
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
N-[3-[2-(1-hydroxybutan-2-ylamino)-2-oxoethoxy]phenyl]propanamide
CID 50967022
N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]pyridine-4-carboxamide
CID 34273229
3-hydroxy-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]pyridine-2-carboxamide
CID 51105835
N-methyl-2-[3-(2-methylbutyl)phenoxy]acetamide
CID 138724732
3,5-dimethoxy-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]benzamide
CID 38737983

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide?
The IUPAC name of 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide (CID 62855576) is 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide.
What is the SMILES notation for 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide?
The canonical SMILES for 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide is CCC(Br)C(=O)Nc1cccc(OCC(=O)NC)c1.
What is the InChIKey of 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide?
The InChIKey is CPRLWCSFTNAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-11(14)13(18)16-9-5-4-6-10(7-9)19-8-12(17)15-2/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide?
2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide has a molecular weight of 329.19 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]butanamide is sourced from PubChem (CID 62855576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).