3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid

C19H19NO4 — CID 108745441

IUPAC3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-13-5-7-15(8-6-13)17(21)9-10-18(22)20-12-14-3-2-4-16(11-14)19(23)24/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyDVAHFBWQHIAXJB-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.97
Rot. Bonds7

About 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid

3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid (PubChem CID 108745441) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
PubChem CID108745441
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19NO4/c1-13-5-7-15(8-6-13)17(21)9-10-18(22)20-12-14-3-2-4-16(11-14)19(23)24/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,23,24)
InChIKeyDVAHFBWQHIAXJB-UHFFFAOYSA-N
XLogP2.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzoic acid
CID 108767672
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid (CID 108745441) is 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid is Cc1ccc(C(=O)CCC(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid?
The InChIKey is DVAHFBWQHIAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-5-7-15(8-6-13)17(21)9-10-18(22)20-12-14-3-2-4-16(11-14)19(23)24/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid?
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108745441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).