2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate

C16H22BrNO3 — CID 70029519

IUPAC2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate
SMILESCCC(C(=O)OCC(C)C)N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-5-15(16(20)21-10-11(2)3)18(12(4)19)14-8-6-13(17)7-9-14/h6-9,11,15H,5,10H2,1-4H3
InChIKeyUBLLCXCUPLFQNM-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.78
Rot. Bonds6

About 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate

2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate (PubChem CID 70029519) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate
PubChem CID70029519
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate
SMILESCCC(C(=O)OCC(C)C)N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-5-15(16(20)21-10-11(2)3)18(12(4)19)14-8-6-13(17)7-9-14/h6-9,11,15H,5,10H2,1-4H3
InChIKeyUBLLCXCUPLFQNM-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate?
The IUPAC name of 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate (CID 70029519) is 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate.
What is the SMILES notation for 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate?
The canonical SMILES for 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate is CCC(C(=O)OCC(C)C)N(C(C)=O)c1ccc(Br)cc1.
What is the InChIKey of 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate?
The InChIKey is UBLLCXCUPLFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-5-15(16(20)21-10-11(2)3)18(12(4)19)14-8-6-13(17)7-9-14/h6-9,11,15H,5,10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate?
2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate has a molecular weight of 356.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate is sourced from PubChem (CID 70029519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).