[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C17H21BrClNO4 — CID 3970402

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CCCCCC1
InChIInChI=1S/C17H21BrClNO4/c18-14-9-12(19)7-8-15(14)23-11-17(22)24-10-16(21)20-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10-11H2,(H,20,21)
InChIKeyAYNYSYNMOULEPL-UHFFFAOYSA-N
MW418.72 g/mol
LogP3.86
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 3970402) has the molecular formula C17H21BrClNO4 and a molecular weight of 418.72 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID3970402
Molecular FormulaC17H21BrClNO4
Molecular Weight418.72 g/mol
Exact Mass417.03
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CCCCCC1
InChIInChI=1S/C17H21BrClNO4/c18-14-9-12(19)7-8-15(14)23-11-17(22)24-10-16(21)20-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10-11H2,(H,20,21)
InChIKeyAYNYSYNMOULEPL-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 4516239
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
N-cyclopentyl-2-(2,5-dichlorophenoxy)acetamide
CID 841562
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
2-(2-bromo-4-methoxyphenoxy)-N-cycloheptylacetamide
CID 104704670
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8846348
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843884
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732373
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetamide
CID 112990888

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 3970402) is [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is O=C(COC(=O)COc1ccc(Cl)cc1Br)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is AYNYSYNMOULEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO4/c18-14-9-12(19)7-8-15(14)23-11-17(22)24-10-16(21)20-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10-11H2,(H,20,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 418.72 g/mol, XLogP of 3.86, 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-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 3970402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).