2-bromo-N-carbamoyl-2-ethylbutanamide;undecane

C18H37BrN2O2 — CID 87107617

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;undecane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCC
InChIInChI=1S/C11H24.C7H13BrN2O2/c1-3-5-7-9-11-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-11H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyURVRQJJQAKUTKW-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.67
Rot. Bonds11

About 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane

2-bromo-N-carbamoyl-2-ethylbutanamide;undecane (PubChem CID 87107617) has the molecular formula C18H37BrN2O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;undecane
PubChem CID87107617
Molecular FormulaC18H37BrN2O2
Molecular Weight393.41 g/mol
Exact Mass392.20
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;undecane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCC
InChIInChI=1S/C11H24.C7H13BrN2O2/c1-3-5-7-9-11-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-11H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyURVRQJJQAKUTKW-UHFFFAOYSA-N
XLogP5.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane (CID 87107617) is 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane?
The InChIKey is URVRQJJQAKUTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C7H13BrN2O2/c1-3-5-7-9-11-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-11H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane?
2-bromo-N-carbamoyl-2-ethylbutanamide;undecane has a molecular weight of 393.41 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;undecane is sourced from PubChem (CID 87107617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).