4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid

C19H21NO4 — CID 122032650

IUPAC4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
SMILESCOC(=O)C(C)(C)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,18(23)24-3)15-8-10-16(11-9-15)20-12-13-4-6-14(7-5-13)17(21)22/h4-11,20H,12H2,1-3H3,(H,21,22)
InChIKeyVBUBYMVSOALOSY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.45
Rot. Bonds6

About 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid

4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid (PubChem CID 122032650) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
PubChem CID122032650
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
SMILESCOC(=O)C(C)(C)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,18(23)24-3)15-8-10-16(11-9-15)20-12-13-4-6-14(7-5-13)17(21)22/h4-11,20H,12H2,1-3H3,(H,21,22)
InChIKeyVBUBYMVSOALOSY-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
CID 122033517
4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119165621
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66525531
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid (CID 122032650) is 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid is COC(=O)C(C)(C)c1ccc(NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid?
The InChIKey is VBUBYMVSOALOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,18(23)24-3)15-8-10-16(11-9-15)20-12-13-4-6-14(7-5-13)17(21)22/h4-11,20H,12H2,1-3H3,(H,21,22).
What are the key properties of 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid?
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122032650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).