trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 108755772

IUPACtrans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OCC(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C18H25NO4/c1-12-7-8-16(13(2)9-12)23-11-17(20)19-10-14-5-3-4-6-15(14)18(21)22/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyCFDSCEGZRYDVQA-GJZGRUSLSA-N
MW319.40 g/mol
LogP2.69
Rot. Bonds6

About trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755772) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755772
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametrans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OCC(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C18H25NO4/c1-12-7-8-16(13(2)9-12)23-11-17(20)19-10-14-5-3-4-6-15(14)18(21)22/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyCFDSCEGZRYDVQA-GJZGRUSLSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767585
2-(2,4-dimethylphenoxy)-N-(piperidin-3-ylmethyl)acetamide
CID 119462971
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
3-cyclohexyl-N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108539833
N-(cyclohexylcarbamoyl)-2-(2,4-dimethylphenoxy)acetamide
CID 7706804
methyl 2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767599
cis-(1S,2R)-2-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839049
2-(2,4-dimethylphenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914299
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]acetate
CID 7275245
2-(2,4-dimethylphenoxy)-N-(3,3-diphenylpropyl)acetamide
CID 39939589

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108755772) is trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(OCC(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)c(C)c1.
What is the InChIKey of trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CFDSCEGZRYDVQA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-7-8-16(13(2)9-12)23-11-17(20)19-10-14-5-3-4-6-15(14)18(21)22/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).