1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 120543746

IUPAC1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOC(C(=O)NCC1(C(=O)O)CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-23-15(14-9-5-3-6-10-14)16(20)19-13-18(17(21)22)11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,19,20)(H,21,22)
InChIKeySBAVQFYDGGSISU-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.92
Rot. Bonds7

About 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543746) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543746
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOC(C(=O)NCC1(C(=O)O)CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-23-15(14-9-5-3-6-10-14)16(20)19-13-18(17(21)22)11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,19,20)(H,21,22)
InChIKeySBAVQFYDGGSISU-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436319
1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433544
1-[[(3-amino-2-methyl-3-phenylpropanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445799
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210
2-ethoxy-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119504919
1-[[2-(2-fluorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545014
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
1-[[[2-(2-methylphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81367155
1-[[[(2R)-2-aminopentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107570315
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120543746) is 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid is CCOC(C(=O)NCC1(C(=O)O)CCCCC1)c1ccccc1.
What is the InChIKey of 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SBAVQFYDGGSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-23-15(14-9-5-3-6-10-14)16(20)19-13-18(17(21)22)11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-ethoxy-2-phenylacetyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).