4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid

C14H17NO4 — CID 142898116

IUPAC4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)N(C)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(16)15(2)9-11-3-5-12(6-4-11)13(17)7-8-14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyLWZDCTGUQHLPNU-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.71
Rot. Bonds6

About 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid

4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid (PubChem CID 142898116) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
PubChem CID142898116
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)N(C)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(16)15(2)9-11-3-5-12(6-4-11)13(17)7-8-14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyLWZDCTGUQHLPNU-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[[acetyl(methyl)amino]methyl]phenyl]methyl]-N-methylacetamide
CID 20593123
4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
CID 12850263
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-4-oxobutanamide
CID 78801197
5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
CID 57187704
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
CID 82107384
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
CID 89129165
CID 89129165
N-methyl-4-[[methyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzamide
CID 8965301

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid (CID 142898116) is 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid is CC(=O)N(C)Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid?
The InChIKey is LWZDCTGUQHLPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(16)15(2)9-11-3-5-12(6-4-11)13(17)7-8-14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid?
4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 142898116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).