4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid

C19H28N2O3 — CID 122032432

IUPAC4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)17(24)20-10-11-21(19(4,5)13-20)12-14-6-8-15(9-7-14)16(22)23/h6-9H,10-13H2,1-5H3,(H,22,23)
InChIKeyKWCPEUDVCQDMKH-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds3

About 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 122032432) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID122032432
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)17(24)20-10-11-21(19(4,5)13-20)12-14-6-8-15(9-7-14)16(22)23/h6-9H,10-13H2,1-5H3,(H,22,23)
InChIKeyKWCPEUDVCQDMKH-UHFFFAOYSA-N
XLogP2.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 122029124
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
4-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)pentan-1-one
CID 120565406
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122034723
4-[(4-benzyl-3,3-dimethylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024819
[4-(aminomethyl)oxan-4-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120941187
1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 86892316
5-[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 166299675
2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
CID 119135339
(4-benzyl-3,3-dimethylpiperazin-1-yl)-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119878673
1-(4-benzyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318534

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 122032432) is 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid is CC(C)(C)C(=O)N1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1.
What is the InChIKey of 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is KWCPEUDVCQDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-18(2,3)17(24)20-10-11-21(19(4,5)13-20)12-14-6-8-15(9-7-14)16(22)23/h6-9H,10-13H2,1-5H3,(H,22,23).
What are the key properties of 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).