3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid

C16H24N2O2 — CID 122035094

IUPAC3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
SMILESCCC1CN(CC)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O2/c1-3-15-12-17(4-2)8-9-18(15)11-13-6-5-7-14(10-13)16(19)20/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyCFSUOKSMWRBCKJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.30
Rot. Bonds5

About 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid

3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 122035094) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
PubChem CID122035094
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
SMILESCCC1CN(CC)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O2/c1-3-15-12-17(4-2)8-9-18(15)11-13-6-5-7-14(10-13)16(19)20/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
InChIKeyCFSUOKSMWRBCKJ-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 63619720
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid (CID 122035094) is 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid is CCC1CN(CC)CCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is CFSUOKSMWRBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-15-12-17(4-2)8-9-18(15)11-13-6-5-7-14(10-13)16(19)20/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid?
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122035094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).