[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C20H24N2O4 — CID 7213043

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C20H24N2O4/c1-14-5-6-15(2)16(11-14)17(23)7-8-19(25)26-12-18(24)22-20(13-21)9-3-4-10-20/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,22,24)
InChIKeyRWVNZNZCXDWWBV-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.76
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7213043) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7213043
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC2(C#N)CCCC2)c1
InChIInChI=1S/C20H24N2O4/c1-14-5-6-15(2)16(11-14)17(23)7-8-19(25)26-12-18(24)22-20(13-21)9-3-4-10-20/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,22,24)
InChIKeyRWVNZNZCXDWWBV-UHFFFAOYSA-N
XLogP2.76
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclopentyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 87017526
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676041
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212983
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[1-(cyanomethyl)cyclobutyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 166212963
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827716
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
[2-(2-methylpropylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212537

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7213043) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)NC2(C#N)CCCC2)c1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is RWVNZNZCXDWWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-5-6-15(2)16(11-14)17(23)7-8-19(25)26-12-18(24)22-20(13-21)9-3-4-10-20/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 356.42 g/mol, XLogP of 2.76, 7 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] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7213043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).