[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H20Br2N2O4 — CID 2493406

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C17H20Br2N2O4/c18-12-6-7-14(13(19)8-12)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22)
InChIKeyPXLLOLBOACZFOH-UHFFFAOYSA-N
MW476.17 g/mol
LogP3.39
Rot. Bonds6

About [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2493406) has the molecular formula C17H20Br2N2O4 and a molecular weight of 476.17 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2493406
Molecular FormulaC17H20Br2N2O4
Molecular Weight476.17 g/mol
Exact Mass473.98
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C17H20Br2N2O4/c18-12-6-7-14(13(19)8-12)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22)
InChIKeyPXLLOLBOACZFOH-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2493406) is [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is PXLLOLBOACZFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O4/c18-12-6-7-14(13(19)8-12)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 476.17 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2493406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).