4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid

C16H24N2O2 — CID 61432695

IUPAC4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyPFRVYZMCPOYHLM-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds3

About 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid

4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 61432695) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
PubChem CID61432695
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
SMILESCC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyPFRVYZMCPOYHLM-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122035157
1-benzyl-4-tert-butylpiperazine
CID 3591937
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62463358
1-[4-[[4-(1-tert-butylpiperidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
CID 170668393
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63881276
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid (CID 61432695) is 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid is CC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is PFRVYZMCPOYHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)15(19)20/h4-7H,8-12H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid?
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 61432695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).