2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

C37H53BrN2O2 — CID 87902355

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
SMILESCC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C30H40.C7H13BrN2O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-3-7(8,4-2)5(11)10-6(9)12/h9-24H,1-8H3;3-4H2,1-2H3,(H3,9,10,11,12)/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+;
InChIKeyYYOOSHQNMYVERZ-ZUBILLKESA-N
MW637.75 g/mol
LogP10.62
Rot. Bonds13

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (PubChem CID 87902355) has the molecular formula C37H53BrN2O2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
PubChem CID87902355
Molecular FormulaC37H53BrN2O2
Molecular Weight637.75 g/mol
Exact Mass636.33
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
SMILESCC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C30H40.C7H13BrN2O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-3-7(8,4-2)5(11)10-6(9)12/h9-24H,1-8H3;3-4H2,1-2H3,(H3,9,10,11,12)/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+;
InChIKeyYYOOSHQNMYVERZ-ZUBILLKESA-N
XLogP10.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (CID 87902355) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?
The InChIKey is YYOOSHQNMYVERZ-ZUBILLKESA-N. The full InChI is InChI=1S/C30H40.C7H13BrN2O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-3-7(8,4-2)5(11)10-6(9)12/h9-24H,1-8H3;3-4H2,1-2H3,(H3,9,10,11,12)/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+;.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 637.75 g/mol, XLogP of 10.62, 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;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 87902355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).