2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane

C23H47BrN2O2 — CID 87107983

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C7H13BrN2O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyRECNBVITDVLPOR-UHFFFAOYSA-N
MW463.55 g/mol
LogP7.62
Rot. Bonds16

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

2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane (PubChem CID 87107983) has the molecular formula C23H47BrN2O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane
PubChem CID87107983
Molecular FormulaC23H47BrN2O2
Molecular Weight463.55 g/mol
Exact Mass462.28
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H34.C7H13BrN2O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyRECNBVITDVLPOR-UHFFFAOYSA-N
XLogP7.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 57.62
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;hexadecane?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane (CID 87107983) is 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane?
The InChIKey is RECNBVITDVLPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C7H13BrN2O2/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane?
2-bromo-N-carbamoyl-2-ethylbutanamide;hexadecane has a molecular weight of 463.55 g/mol, XLogP of 7.62, 16 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;hexadecane is sourced from PubChem (CID 87107983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).