2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene

C15H29BrN2O2 — CID 87547394

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene
SMILESC/C=C/C(C)CCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C8H16.C7H13BrN2O2/c1-4-6-8(3)7-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3,(H3,9,10,11,12)/b6-4+;
InChIKeyUUMNSVCCMKZQNB-CVDVRWGVSA-N
MW349.31 g/mol
LogP4.13
Rot. Bonds6

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene (PubChem CID 87547394) has the molecular formula C15H29BrN2O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene
PubChem CID87547394
Molecular FormulaC15H29BrN2O2
Molecular Weight349.31 g/mol
Exact Mass348.14
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene
SMILESC/C=C/C(C)CCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C8H16.C7H13BrN2O2/c1-4-6-8(3)7-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3,(H3,9,10,11,12)/b6-4+;
InChIKeyUUMNSVCCMKZQNB-CVDVRWGVSA-N
XLogP4.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene (CID 87547394) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene is C/C=C/C(C)CCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene?
The InChIKey is UUMNSVCCMKZQNB-CVDVRWGVSA-N. The full InChI is InChI=1S/C8H16.C7H13BrN2O2/c1-4-6-8(3)7-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3,(H3,9,10,11,12)/b6-4+;.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-4-methylhept-2-ene has a molecular weight of 349.31 g/mol, XLogP of 4.13, 6 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;(E)-4-methylhept-2-ene is sourced from PubChem (CID 87547394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).