[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate

C16H18N2O4 — CID 170263119

IUPAC[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate
SMILESCN(C)C(=O)C(C#N)OC(=O)CCCc1cccc(C=O)c1
InChIInChI=1S/C16H18N2O4/c1-18(2)16(21)14(10-17)22-15(20)8-4-6-12-5-3-7-13(9-12)11-19/h3,5,7,9,11,14H,4,6,8H2,1-2H3
InChIKeyUGUMYGJNDZQZJB-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.35
Rot. Bonds7

About [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate

[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate (PubChem CID 170263119) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate.

Molecular Properties

Compound Name[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate
PubChem CID170263119
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate
SMILESCN(C)C(=O)C(C#N)OC(=O)CCCc1cccc(C=O)c1
InChIInChI=1S/C16H18N2O4/c1-18(2)16(21)14(10-17)22-15(20)8-4-6-12-5-3-7-13(9-12)11-19/h3,5,7,9,11,14H,4,6,8H2,1-2H3
InChIKeyUGUMYGJNDZQZJB-UHFFFAOYSA-N
XLogP1.35
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8238004
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8238005
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8288608
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8288609
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8392779
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971338
[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306110
[2-(Diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 55306234
[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325002
[2-[Bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 55504894

Frequently Asked Questions

What is the IUPAC name of [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate?
The IUPAC name of [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate (CID 170263119) is [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate.
What is the SMILES notation for [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate?
The canonical SMILES for [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate is CN(C)C(=O)C(C#N)OC(=O)CCCc1cccc(C=O)c1.
What is the InChIKey of [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate?
The InChIKey is UGUMYGJNDZQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18(2)16(21)14(10-17)22-15(20)8-4-6-12-5-3-7-13(9-12)11-19/h3,5,7,9,11,14H,4,6,8H2,1-2H3.
What are the key properties of [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate?
[1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate has a molecular weight of 302.33 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-(dimethylamino)-2-oxoethyl] 4-(3-formylphenyl)butanoate is sourced from PubChem (CID 170263119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).