[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate

C18H24BrNO4 — CID 4093242

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESCC1CCCC(NC(=O)COC(=O)COc2ccc(Br)cc2)C1C
InChIInChI=1S/C18H24BrNO4/c1-12-4-3-5-16(13(12)2)20-17(21)10-24-18(22)11-23-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGNGFYASQEJVXRX-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.31
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 4093242) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID4093242
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESCC1CCCC(NC(=O)COC(=O)COc2ccc(Br)cc2)C1C
InChIInChI=1S/C18H24BrNO4/c1-12-4-3-5-16(13(12)2)20-17(21)10-24-18(22)11-23-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyGNGFYASQEJVXRX-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2376778
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6140233
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4355323
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 3319126
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 3392883
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate
CID 3913301
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 4144120
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 4374112
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 4626279
[2-(Benzylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2362772
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 25163726
2-(2-bromo-4-ethylphenoxy)-N-cyclohexylacetamide
CID 832638

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 4093242) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is CC1CCCC(NC(=O)COC(=O)COc2ccc(Br)cc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is GNGFYASQEJVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-12-4-3-5-16(13(12)2)20-17(21)10-24-18(22)11-23-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 398.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 4093242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).