2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine

C11H27BrN4O9P2 — CID 87707474

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine
SMILESC1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C7H13BrN2O2.C4H10N2.H4O7P2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1;1-8(2,3)7-9(4,5)6/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOUQFRZRVRLQWKW-UHFFFAOYSA-N
MW501.21 g/mol
LogP-0.50
Rot. Bonds5

About 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine

2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine (PubChem CID 87707474) has the molecular formula C11H27BrN4O9P2 and a molecular weight of 501.21 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine
PubChem CID87707474
Molecular FormulaC11H27BrN4O9P2
Molecular Weight501.21 g/mol
Exact Mass500.04
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine
SMILESC1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C7H13BrN2O2.C4H10N2.H4O7P2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1;1-8(2,3)7-9(4,5)6/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOUQFRZRVRLQWKW-UHFFFAOYSA-N
XLogP-0.50
TPSA220.54 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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;piperazine
CID 70383837

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine (CID 87707474) is 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine is C1CNCCN1.CCC(Br)(CC)C(=O)NC(N)=O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine?
The InChIKey is OUQFRZRVRLQWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C4H10N2.H4O7P2/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-6-4-3-5-1;1-8(2,3)7-9(4,5)6/h3-4H2,1-2H3,(H3,9,10,11,12);5-6H,1-4H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine?
2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine has a molecular weight of 501.21 g/mol, XLogP of -0.50, 5 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine is sourced from PubChem (CID 87707474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).