2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide

C13H25BrN2O2 — CID 54875741

IUPAC2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC(C)C(Br)C(=O)N(CCO)C1CCN(C)CC1
InChIInChI=1S/C13H25BrN2O2/c1-10(2)12(14)13(18)16(8-9-17)11-4-6-15(3)7-5-11/h10-12,17H,4-9H2,1-3H3
InChIKeyDAVWILUHOQDGPV-UHFFFAOYSA-N
MW321.26 g/mol
LogP1.32
Rot. Bonds5

About 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide

2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide (PubChem CID 54875741) has the molecular formula C13H25BrN2O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide
PubChem CID54875741
Molecular FormulaC13H25BrN2O2
Molecular Weight321.26 g/mol
Exact Mass320.11
IUPAC Name2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC(C)C(Br)C(=O)N(CCO)C1CCN(C)CC1
InChIInChI=1S/C13H25BrN2O2/c1-10(2)12(14)13(18)16(8-9-17)11-4-6-15(3)7-5-11/h10-12,17H,4-9H2,1-3H3
InChIKeyDAVWILUHOQDGPV-UHFFFAOYSA-N
XLogP1.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The IUPAC name of 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide (CID 54875741) is 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The canonical SMILES for 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide is CC(C)C(Br)C(=O)N(CCO)C1CCN(C)CC1.
What is the InChIKey of 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The InChIKey is DAVWILUHOQDGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2/c1-10(2)12(14)13(18)16(8-9-17)11-4-6-15(3)7-5-11/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide?
2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide has a molecular weight of 321.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxyethyl)-3-methyl-N-(1-methylpiperidin-4-yl)butanamide is sourced from PubChem (CID 54875741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).