3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

C16H24N2O2 — CID 62777259

IUPAC3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-13(2)11-17-6-8-18(9-7-17)12-14-4-3-5-15(10-14)16(19)20/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyASINTMMISODTRW-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.16
Rot. Bonds5

About 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 62777259) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID62777259
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-13(2)11-17-6-8-18(9-7-17)12-14-4-3-5-15(10-14)16(19)20/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyASINTMMISODTRW-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 95309881
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
CID 122032905
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (CID 62777259) is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is CC(C)CN1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ASINTMMISODTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)11-17-6-8-18(9-7-17)12-14-4-3-5-15(10-14)16(19)20/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 62777259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).