2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride

C13H24BrClN2O6 — CID 87252337

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride
SMILESCCC(Br)(CC)C(=O)NC(N)=O.Cl.O=C(O)CCCCC(=O)O
InChIInChI=1S/C7H13BrN2O2.C6H10O4.ClH/c1-3-7(8,4-2)5(11)10-6(9)12;7-5(8)3-1-2-4-6(9)10;/h3-4H2,1-2H3,(H3,9,10,11,12);1-4H2,(H,7,8)(H,9,10);1H
InChIKeyOXKCWUAYCLQEFS-UHFFFAOYSA-N
MW419.70 g/mol
LogP2.27
Rot. Bonds8

About 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride

2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride (PubChem CID 87252337) has the molecular formula C13H24BrClN2O6 and a molecular weight of 419.70 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride
PubChem CID87252337
Molecular FormulaC13H24BrClN2O6
Molecular Weight419.70 g/mol
Exact Mass418.05
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride
SMILESCCC(Br)(CC)C(=O)NC(N)=O.Cl.O=C(O)CCCCC(=O)O
InChIInChI=1S/C7H13BrN2O2.C6H10O4.ClH/c1-3-7(8,4-2)5(11)10-6(9)12;7-5(8)3-1-2-4-6(9)10;/h3-4H2,1-2H3,(H3,9,10,11,12);1-4H2,(H,7,8)(H,9,10);1H
InChIKeyOXKCWUAYCLQEFS-UHFFFAOYSA-N
XLogP2.27
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 52.27
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'}

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Related Compounds

2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride
CID 67783069
ethanamine;hexanedioic acid
CID 173189130
pentanoic acid;urea;hydrochloride
CID 174794672
N-carbamoyl-2-ethyl-2-methoxybutanamide
CID 23273727
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
hexanoic acid;hydrochloride
CID 87136893
carbamic acid;docosanoic acid
CID 170310073
dodecanoic acid;tris(2-hydroxyacetamide)
CID 161152486
butane-1,4-diol;butane-2,2-diol;hexanedioic acid
CID 174676821
hexanedioic acid;λ2-stannane;hydrochloride
CID 174930220
tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
CID 173437830
heptanedioic acid;dihydrochloride
CID 87431923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride (CID 87252337) is 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride is CCC(Br)(CC)C(=O)NC(N)=O.Cl.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride?
The InChIKey is OXKCWUAYCLQEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C6H10O4.ClH/c1-3-7(8,4-2)5(11)10-6(9)12;7-5(8)3-1-2-4-6(9)10;/h3-4H2,1-2H3,(H3,9,10,11,12);1-4H2,(H,7,8)(H,9,10);1H.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride?
2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride has a molecular weight of 419.70 g/mol, XLogP of 2.27, 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;hexanedioic acid;hydrochloride is sourced from PubChem (CID 87252337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).