1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

C23H26N2O4 — CID 119243578

IUPAC1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1
InChIInChI=1S/C23H26N2O4/c1-15-9-10-16(2)18(12-15)14-21(26)24-19-7-5-6-17(13-19)22(27)25-11-4-3-8-20(25)23(28)29/h5-7,9-10,12-13,20H,3-4,8,11,14H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyAGHSNWDOZSCTKT-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.56
Rot. Bonds5

About 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid

1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (PubChem CID 119243578) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
PubChem CID119243578
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1
InChIInChI=1S/C23H26N2O4/c1-15-9-10-16(2)18(12-15)14-21(26)24-19-7-5-6-17(13-19)22(27)25-11-4-3-8-20(25)23(28)29/h5-7,9-10,12-13,20H,3-4,8,11,14H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyAGHSNWDOZSCTKT-UHFFFAOYSA-N
XLogP3.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505
1-[3-[(2-methoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243504
1-[3-[[2-(butanoylamino)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243584
1-[3-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243534
1-[3-[(2-cyclopentyloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243450
1-[3-[(2-methylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 132900807
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[3-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243426
1-[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 119243418
1-[3-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid
CID 120687704
1-[3-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243500
1-[3-[(2-butan-2-yloxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 120526867

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid (CID 119243578) is 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is Cc1ccc(C)c(CC(=O)Nc2cccc(C(=O)N3CCCCC3C(=O)O)c2)c1.
What is the InChIKey of 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is AGHSNWDOZSCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-9-10-16(2)18(12-15)14-21(26)24-19-7-5-6-17(13-19)22(27)25-11-4-3-8-20(25)23(28)29/h5-7,9-10,12-13,20H,3-4,8,11,14H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid?
1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119243578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).