4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid

C20H23NO3 — CID 119226133

IUPAC4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,17-7-5-4-6-8-17)13-18(22)21(3)14-15-9-11-16(12-10-15)19(23)24/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyRNBHFEKLIUKMFZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.71
Rot. Bonds6

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

4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid (PubChem CID 119226133) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
PubChem CID119226133
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,17-7-5-4-6-8-17)13-18(22)21(3)14-15-9-11-16(12-10-15)19(23)24/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyRNBHFEKLIUKMFZ-UHFFFAOYSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-3-phenylbutanamide
CID 86852790
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
N-[2-[(4-tert-butylphenyl)methyl-methylamino]-2-oxoethyl]-N-methylbenzamide
CID 43056971
3-amino-N-[(4-tert-butylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685652
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid (CID 119226133) is 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid?
The InChIKey is RNBHFEKLIUKMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,17-7-5-4-6-8-17)13-18(22)21(3)14-15-9-11-16(12-10-15)19(23)24/h4-12H,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid?
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).