4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid

C16H21NO4 — CID 12850263

IUPAC4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)N(C)C(C)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(17(3)12(2)18)10-13-4-6-14(7-5-13)15(19)8-9-16(20)21/h4-7,11H,8-10H2,1-3H3,(H,20,21)
InChIKeyFJCQSTWLCDXQDI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds7

About 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid

4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid (PubChem CID 12850263) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
PubChem CID12850263
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)N(C)C(C)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-11(17(3)12(2)18)10-13-4-6-14(7-5-13)15(19)8-9-16(20)21/h4-7,11H,8-10H2,1-3H3,(H,20,21)
InChIKeyFJCQSTWLCDXQDI-UHFFFAOYSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[(2R)-2-[acetyl(methyl)amino]propyl]phenyl]-5-oxopentanoic acid
CID 57187704
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906
4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
CID 142898116
N-(1-aminopropan-2-yl)-N-methyl-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119583522
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
N-methyl-N-[(2S)-1-(3-phenylphenyl)propan-2-yl]acetamide
CID 121274891
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid
CID 18977141
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid (CID 12850263) is 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid is CC(=O)N(C)C(C)Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid?
The InChIKey is FJCQSTWLCDXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(17(3)12(2)18)10-13-4-6-14(7-5-13)15(19)8-9-16(20)21/h4-7,11H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid?
4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 12850263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).