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

C20H28N2O3 — CID 122028917

IUPAC3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H28N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,24,25)
InChIKeyZMLCRRUHEHUOJI-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.00
Rot. Bonds5

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

3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028917) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122028917
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H28N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,24,25)
InChIKeyZMLCRRUHEHUOJI-UHFFFAOYSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 138806824
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid (CID 122028917) is 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(C(=O)CC3CCCCC3)CC2)c1.
What is the InChIKey of 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ZMLCRRUHEHUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(14-16-5-2-1-3-6-16)22-11-9-21(10-12-22)15-17-7-4-8-18(13-17)20(24)25/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,24,25).
What are the key properties of 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).