[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C20H27Cl2NO4 — CID 11917062

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H27Cl2NO4/c1-13-5-3-6-17(14(13)2)23-19(24)12-27-20(25)7-4-10-26-18-9-8-15(21)11-16(18)22/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H,23,24)/t13-,14+,17+/m0/s1
InChIKeyAJBJYIWZJYWDJP-JJRVBVJISA-N
MW416.35 g/mol
LogP4.64
Rot. Bonds8

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 11917062) has the molecular formula C20H27Cl2NO4 and a molecular weight of 416.35 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID11917062
Molecular FormulaC20H27Cl2NO4
Molecular Weight416.35 g/mol
Exact Mass415.13
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H27Cl2NO4/c1-13-5-3-6-17(14(13)2)23-19(24)12-27-20(25)7-4-10-26-18-9-8-15(21)11-16(18)22/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H,23,24)/t13-,14+,17+/m0/s1
InChIKeyAJBJYIWZJYWDJP-JJRVBVJISA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11919791
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
5-chloro-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 9362464
5-chloro-2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 11939659
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 11915073
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 11917062) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is AJBJYIWZJYWDJP-JJRVBVJISA-N. The full InChI is InChI=1S/C20H27Cl2NO4/c1-13-5-3-6-17(14(13)2)23-19(24)12-27-20(25)7-4-10-26-18-9-8-15(21)11-16(18)22/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H,23,24)/t13-,14+,17+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 416.35 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 11917062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).