[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

C17H22BrNO4 — CID 3537904

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NC1CCCCCC1
InChIInChI=1S/C17H22BrNO4/c18-13-7-9-15(10-8-13)22-12-17(21)23-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20)
InChIKeyRYQHAKFATODGGJ-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.21
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 3537904) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID3537904
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NC1CCCCCC1
InChIInChI=1S/C17H22BrNO4/c18-13-7-9-15(10-8-13)22-12-17(21)23-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20)
InChIKeyRYQHAKFATODGGJ-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 3537904) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is RYQHAKFATODGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c18-13-7-9-15(10-8-13)22-12-17(21)23-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 384.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 3537904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).