3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid

C22H25NO4 — CID 57079100

IUPAC3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)CC2CCC(Oc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C22H25NO4/c1-15-10-16(2)12-18(11-15)23-20(24)13-17-8-9-22(14-17,21(25)26)27-19-6-4-3-5-7-19/h3-7,10-12,17H,8-9,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGDZGJOUNUBAPGD-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.33
Rot. Bonds6

About 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid

3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid (PubChem CID 57079100) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid
PubChem CID57079100
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)CC2CCC(Oc3ccccc3)(C(=O)O)C2)c1
InChIInChI=1S/C22H25NO4/c1-15-10-16(2)12-18(11-15)23-20(24)13-17-8-9-22(14-17,21(25)26)27-19-6-4-3-5-7-19/h3-7,10-12,17H,8-9,13-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGDZGJOUNUBAPGD-UHFFFAOYSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]oxane-4-carboxylic acid
CID 10619981
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-cyclopropyl-N-phenylacetamide
CID 60753326
2-(azetidin-3-yl)-N-(3-bromo-5-methylphenyl)acetamide
CID 107583496
[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid
CID 164648637
(2R)-2-[[1-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 11048711
2-cyclohexyl-N-(4-phenoxyphenyl)acetamide
CID 806029
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533
1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 16909376
2-(3,5-dimethylanilino)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54813315

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid (CID 57079100) is 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid is Cc1cc(C)cc(NC(=O)CC2CCC(Oc3ccccc3)(C(=O)O)C2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid?
The InChIKey is GDZGJOUNUBAPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-10-16(2)12-18(11-15)23-20(24)13-17-8-9-22(14-17,21(25)26)27-19-6-4-3-5-7-19/h3-7,10-12,17H,8-9,13-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid?
3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-phenoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 57079100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).