2-bromo-N-carbamoyl-2-ethylbutanamide;icosane

C27H55BrN2O2 — CID 87185800

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;icosane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-20H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyXREBIHXCQWXJND-UHFFFAOYSA-N
MW519.65 g/mol
LogP9.18
Rot. Bonds20

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

2-bromo-N-carbamoyl-2-ethylbutanamide;icosane (PubChem CID 87185800) has the molecular formula C27H55BrN2O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;icosane
PubChem CID87185800
Molecular FormulaC27H55BrN2O2
Molecular Weight519.65 g/mol
Exact Mass518.34
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;icosane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-20H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyXREBIHXCQWXJND-UHFFFAOYSA-N
XLogP9.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 59.18
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;icosane?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane (CID 87185800) is 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane?
The InChIKey is XREBIHXCQWXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-20H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;icosane?
2-bromo-N-carbamoyl-2-ethylbutanamide;icosane has a molecular weight of 519.65 g/mol, XLogP of 9.18, 20 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;icosane is sourced from PubChem (CID 87185800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).