2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate

C12H26BrN2O6P — CID 88736251

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCOP(=O)(O)O
InChIInChI=1S/C7H13BrN2O2.C5H13O4P/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-3-4-5-9-10(6,7)8/h3-4H2,1-2H3,(H3,9,10,11,12);2-5H2,1H3,(H2,6,7,8)
InChIKeyICHANPPMAATIEB-UHFFFAOYSA-N
MW405.23 g/mol
LogP2.42
Rot. Bonds8

About 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate

2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate (PubChem CID 88736251) has the molecular formula C12H26BrN2O6P and a molecular weight of 405.23 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate
PubChem CID88736251
Molecular FormulaC12H26BrN2O6P
Molecular Weight405.23 g/mol
Exact Mass404.07
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCOP(=O)(O)O
InChIInChI=1S/C7H13BrN2O2.C5H13O4P/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-3-4-5-9-10(6,7)8/h3-4H2,1-2H3,(H3,9,10,11,12);2-5H2,1H3,(H2,6,7,8)
InChIKeyICHANPPMAATIEB-UHFFFAOYSA-N
XLogP2.42
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate
CID 88764343
2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine
CID 87707474
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
octatriacontyl dihydrogen phosphate
CID 140979287
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
azane;octadecyl dihydrogen phosphate
CID 87905459
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate (CID 88736251) is 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCOP(=O)(O)O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate?
The InChIKey is ICHANPPMAATIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C5H13O4P/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-3-4-5-9-10(6,7)8/h3-4H2,1-2H3,(H3,9,10,11,12);2-5H2,1H3,(H2,6,7,8).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate?
2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate has a molecular weight of 405.23 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate is sourced from PubChem (CID 88736251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).