[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

C18H22N2O4 — CID 8528080

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C18H22N2O4/c1-13-6-5-7-14(2)17(13)24-11-16(22)23-10-15(21)20-18(12-19)8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyWLBNJPYILOPZEY-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.18
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8528080) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8528080
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C18H22N2O4/c1-13-6-5-7-14(2)17(13)24-11-16(22)23-10-15(21)20-18(12-19)8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyWLBNJPYILOPZEY-UHFFFAOYSA-N
XLogP2.18
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318201
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508449
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
N-(1-cyanocycloheptyl)-2-(2,6-dimethylanilino)acetamide
CID 32908656
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213043
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
2-(2,6-dimethylphenoxy)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62517015
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate (CID 8528080) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is WLBNJPYILOPZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13-6-5-7-14(2)17(13)24-11-16(22)23-10-15(21)20-18(12-19)8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 330.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8528080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).