[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate

C17H22BrNO3 — CID 4990930

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc(Br)c2)C1C
InChIInChI=1S/C17H22BrNO3/c1-11-5-3-8-15(12(11)2)19-16(20)10-22-17(21)13-6-4-7-14(18)9-13/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,20)
InChIKeyQQEBKXADGXLDAT-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.55
Rot. Bonds4

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

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 4990930) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
PubChem CID4990930
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc(Br)c2)C1C
InChIInChI=1S/C17H22BrNO3/c1-11-5-3-8-15(12(11)2)19-16(20)10-22-17(21)13-6-4-7-14(18)9-13/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,20)
InChIKeyQQEBKXADGXLDAT-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528897
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 42962813
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 11923071
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate (CID 4990930) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate is CC1CCCC(NC(=O)COC(=O)c2cccc(Br)c2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is QQEBKXADGXLDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-11-5-3-8-15(12(11)2)19-16(20)10-22-17(21)13-6-4-7-14(18)9-13/h4,6-7,9,11-12,15H,3,5,8,10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 368.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 4990930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).