4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid

C21H32N2O2 — CID 122029347

IUPAC4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1CCCCN1CCC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H32N2O2/c1-17-4-2-3-12-23(17)15-11-18-9-13-22(14-10-18)16-19-5-7-20(8-6-19)21(24)25/h5-8,17-18H,2-4,9-16H2,1H3,(H,24,25)
InChIKeyWVUBGHAFUJBHTM-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.86
Rot. Bonds6

About 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122029347) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122029347
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1CCCCN1CCC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H32N2O2/c1-17-4-2-3-12-23(17)15-11-18-9-13-22(14-10-18)16-19-5-7-20(8-6-19)21(24)25/h5-8,17-18H,2-4,9-16H2,1H3,(H,24,25)
InChIKeyWVUBGHAFUJBHTM-UHFFFAOYSA-N
XLogP3.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-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

4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
N-methyl-3-[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]propanamide
CID 71916708
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
1-[2-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 97023506
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62617497

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid (CID 122029347) is 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid is CC1CCCCN1CCC1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WVUBGHAFUJBHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17-4-2-3-12-23(17)15-11-18-9-13-22(14-10-18)16-19-5-7-20(8-6-19)21(24)25/h5-8,17-18H,2-4,9-16H2,1H3,(H,24,25).
What are the key properties of 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 344.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).