[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C16H20Cl2N2O3 — CID 2620409

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C16H20Cl2N2O3/c1-9-4-2-3-5-13(9)20-14(21)8-23-16(22)11-6-10(17)7-12(18)15(11)19/h6-7,9,13H,2-5,8,19H2,1H3,(H,20,21)/t9-,13+/m1/s1
InChIKeyJELJQCVZZIFEPV-RNCFNFMXSA-N
MW359.25 g/mol
LogP3.43
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2620409) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2620409
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C16H20Cl2N2O3/c1-9-4-2-3-5-13(9)20-14(21)8-23-16(22)11-6-10(17)7-12(18)15(11)19/h6-7,9,13H,2-5,8,19H2,1H3,(H,20,21)/t9-,13+/m1/s1
InChIKeyJELJQCVZZIFEPV-RNCFNFMXSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate 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,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 6597417
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
2-(2-acetyl-4,6-dichlorophenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7917105
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2634309
2-(2-acetyl-4,6-dichlorophenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7917107
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2385493
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2620409) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is JELJQCVZZIFEPV-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-9-4-2-3-5-13(9)20-14(21)8-23-16(22)11-6-10(17)7-12(18)15(11)19/h6-7,9,13H,2-5,8,19H2,1H3,(H,20,21)/t9-,13+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 359.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2620409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).