4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid

C19H21NO3 — CID 119165621

IUPAC4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-13-4-10-16(11-5-13)19(2,3)18(23)20-12-14-6-8-15(9-7-14)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVDVQFDWNHFYDBX-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.29
Rot. Bonds5

About 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid

4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid (PubChem CID 119165621) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
PubChem CID119165621
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-13-4-10-16(11-5-13)19(2,3)18(23)20-12-14-6-8-15(9-7-14)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyVDVQFDWNHFYDBX-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110642
N-benzyl-2-(4-bromophenyl)-2-methylpropanamide
CID 134025593
4-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 119168896
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 79796775
2-(ethylamino)-2-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 62831732
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylamino]-2,2-diphenylacetamide
CID 5153157
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-4-ylmethyl)propanediamide
CID 108961964
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-(4-methylphenyl)propanamide
CID 113198054
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid (CID 119165621) is 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid is Cc1ccc(C(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is VDVQFDWNHFYDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-4-10-16(11-5-13)19(2,3)18(23)20-12-14-6-8-15(9-7-14)17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid?
4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119165621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).