3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C18H27NO3 — CID 82098878

IUPAC3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCCN(CC)CC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-5-19(6-2)12-16(11-17(20)21)18(22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyACAGURDXAMFPOW-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.43
Rot. Bonds9

About 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 82098878) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID82098878
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCCN(CC)CC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-5-19(6-2)12-16(11-17(20)21)18(22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyACAGURDXAMFPOW-UHFFFAOYSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(ethyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098830
4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
CID 82098871
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
3-[[bis(prop-2-enyl)amino]methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 82098864
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
(2R)-1-(3,4-dichlorophenyl)-2-(diethylaminomethyl)pentan-1-one
CID 129389098
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 82098878) is 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CCN(CC)CC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is ACAGURDXAMFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-19(6-2)12-16(11-17(20)21)18(22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21).
What are the key properties of 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 82098878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).