3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid

C21H25NO5 — CID 120521326

IUPAC3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CCC(C)(C)c2ccccc2)c1OC
InChIInChI=1S/C21H25NO5/c1-21(2,15-8-6-5-7-9-15)11-10-18(23)22-16-12-14(20(24)25)13-17(26-3)19(16)27-4/h5-9,12-13H,10-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyJELLJMZTISANEW-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.10
Rot. Bonds8

About 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid

3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid (PubChem CID 120521326) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
PubChem CID120521326
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CCC(C)(C)c2ccccc2)c1OC
InChIInChI=1S/C21H25NO5/c1-21(2,15-8-6-5-7-9-15)11-10-18(23)22-16-12-14(20(24)25)13-17(26-3)19(16)27-4/h5-9,12-13H,10-11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyJELLJMZTISANEW-UHFFFAOYSA-N
XLogP4.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-4-phenyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110356184
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
3,4-dimethoxy-5-[[2-(2-phenoxyethoxy)acetyl]amino]benzoic acid
CID 119214155
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 99989728
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
CID 25239385
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid (CID 120521326) is 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)CCC(C)(C)c2ccccc2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid?
The InChIKey is JELLJMZTISANEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,15-8-6-5-7-9-15)11-10-18(23)22-16-12-14(20(24)25)13-17(26-3)19(16)27-4/h5-9,12-13H,10-11H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid?
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 120521326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).