[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate

C18H24ClNO4 — CID 7570406

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Cl)c(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H24ClNO4/c1-12-7-8-14(19)16(9-12)23-11-18(22)24-10-17(21)20-15-6-4-3-5-13(15)2/h7-9,13,15H,3-6,10-11H2,1-2H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyLBKVBUDEIBPKLM-ZFWWWQNUSA-N
MW353.85 g/mol
LogP3.27
Rot. Bonds6

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate (PubChem CID 7570406) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
PubChem CID7570406
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
SMILESCc1ccc(Cl)c(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H24ClNO4/c1-12-7-8-14(19)16(9-12)23-11-18(22)24-10-17(21)20-15-6-4-3-5-13(15)2/h7-9,13,15H,3-6,10-11H2,1-2H3,(H,20,21)/t13-,15-/m0/s1
InChIKeyLBKVBUDEIBPKLM-ZFWWWQNUSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435738
2-(2-chloro-5-methylphenoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956953
2-(2-chloro-5-methylphenoxy)-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46786987
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 7903442
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
2-(2-acetyl-5-methylphenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 25436323
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 5001147
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate (CID 7570406) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate is Cc1ccc(Cl)c(OCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
The InChIKey is LBKVBUDEIBPKLM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-12-7-8-14(19)16(9-12)23-11-18(22)24-10-17(21)20-15-6-4-3-5-13(15)2/h7-9,13,15H,3-6,10-11H2,1-2H3,(H,20,21)/t13-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate has a molecular weight of 353.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate is sourced from PubChem (CID 7570406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).