2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane

C23H45BrN2O2 — CID 87212148

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane
SMILESC=CC=C.CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCC
InChIInChI=1S/C12H26.C7H13BrN2O2.C4H6/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h3-12H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H,1-2H2
InChIKeyUCYCEQUQMDTIQA-UHFFFAOYSA-N
MW461.53 g/mol
LogP7.42
Rot. Bonds13

About 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane

2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane (PubChem CID 87212148) has the molecular formula C23H45BrN2O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane
PubChem CID87212148
Molecular FormulaC23H45BrN2O2
Molecular Weight461.53 g/mol
Exact Mass460.27
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane
SMILESC=CC=C.CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCC
InChIInChI=1S/C12H26.C7H13BrN2O2.C4H6/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h3-12H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H,1-2H2
InChIKeyUCYCEQUQMDTIQA-UHFFFAOYSA-N
XLogP7.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 57.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane (CID 87212148) is 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane is C=CC=C.CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane?
The InChIKey is UCYCEQUQMDTIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C7H13BrN2O2.C4H6/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2/h3-12H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12);3-4H,1-2H2.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane?
2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane has a molecular weight of 461.53 g/mol, XLogP of 7.42, 13 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;buta-1,3-diene;dodecane is sourced from PubChem (CID 87212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).