4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid

C20H29N3O3 — CID 83281371

IUPAC4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-19(24)21-17-14-15(20(25)26)6-7-18(17)23-12-8-16(9-13-23)22-10-4-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyLWGUZLFFOYLCHE-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.19
Rot. Bonds5

About 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid

4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid (PubChem CID 83281371) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
PubChem CID83281371
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-19(24)21-17-14-15(20(25)26)6-7-18(17)23-12-8-16(9-13-23)22-10-4-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyLWGUZLFFOYLCHE-UHFFFAOYSA-N
XLogP3.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 53053127
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
4-(4-cyclohexylpiperazin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 46285283
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 99768648
3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 20931170

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid (CID 83281371) is 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid?
The InChIKey is LWGUZLFFOYLCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-19(24)21-17-14-15(20(25)26)6-7-18(17)23-12-8-16(9-13-23)22-10-4-3-5-11-22/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid?
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 83281371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).