[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C21H31NO4 — CID 55306234

IUPAC[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)CC)cc1
InChIInChI=1S/C21H31NO4/c1-4-7-8-9-17-10-12-18(13-11-17)19(23)14-15-21(25)26-16-20(24)22(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3
InChIKeyMQMHYQULUSYUED-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.79
Rot. Bonds12

About [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 55306234) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID55306234
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)CC)cc1
InChIInChI=1S/C21H31NO4/c1-4-7-8-9-17-10-12-18(13-11-17)19(23)14-15-21(25)26-16-20(24)22(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3
InChIKeyMQMHYQULUSYUED-UHFFFAOYSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2356128
[2-(4-Ethylphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2419555
[2-(Tert-butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433057
Benzenebutanoic acid, 4-methyl-gamma-oxo-, compd. with 4-ethylmorpholine (2:1)
CID 72942793
[2-(Butylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432456
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2380919
[2-(Ethylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432458
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3547079
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 3608531
[2-Oxo-2-(4-phenylphenyl)ethyl] 2-acetamidopropanoate
CID 4161848
[2-(2-Methylpropylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2366257
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 25161634

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 55306234) is [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N(CC)CC)cc1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is MQMHYQULUSYUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-7-8-9-17-10-12-18(13-11-17)19(23)14-15-21(25)26-16-20(24)22(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 361.48 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 55306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).