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

C18H24BrNO4 — CID 42962813

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCC1CCCC(NC(=O)COC(=O)COc2cccc(Br)c2)C1C
InChIInChI=1S/C18H24BrNO4/c1-12-5-3-8-16(13(12)2)20-17(21)10-24-18(22)11-23-15-7-4-6-14(19)9-15/h4,6-7,9,12-13,16H,3,5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyGGNAZGPZZYGQLM-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.31
Rot. Bonds6

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

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 42962813) 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-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID42962813
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESCC1CCCC(NC(=O)COC(=O)COc2cccc(Br)c2)C1C
InChIInChI=1S/C18H24BrNO4/c1-12-5-3-8-16(13(12)2)20-17(21)10-24-18(22)11-23-15-7-4-6-14(19)9-15/h4,6-7,9,12-13,16H,3,5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyGGNAZGPZZYGQLM-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-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 11904454
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7439993
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 11917530
2-(3-acetylphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917453
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 11939223

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 42962813) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate is CC1CCCC(NC(=O)COC(=O)COc2cccc(Br)c2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is GGNAZGPZZYGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-12-5-3-8-16(13(12)2)20-17(21)10-24-18(22)11-23-15-7-4-6-14(19)9-15/h4,6-7,9,12-13,16H,3,5,8,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-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-(3-bromophenoxy)acetate is sourced from PubChem (CID 42962813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).