5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid

C20H29N3O3 — CID 50782827

IUPAC5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1C(=O)O
InChIInChI=1S/C20H29N3O3/c1-2-19(24)21-18-7-6-16(14-17(18)20(25)26)23-12-8-15(9-13-23)22-10-4-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyVSTXQBVSZSJDPC-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.19
Rot. Bonds5

About 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid

5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid (PubChem CID 50782827) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
PubChem CID50782827
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1C(=O)O
InChIInChI=1S/C20H29N3O3/c1-2-19(24)21-18-7-6-16(14-17(18)20(25)26)23-12-8-15(9-13-23)22-10-4-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3,(H,21,24)(H,25,26)
InChIKeyVSTXQBVSZSJDPC-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

4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
2-(cyclobutanecarbonylamino)-5-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 50782127
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146057975
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114

Frequently Asked Questions

What is the IUPAC name of 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid (CID 50782827) is 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1C(=O)O.
What is the InChIKey of 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid?
The InChIKey is VSTXQBVSZSJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-19(24)21-18-7-6-16(14-17(18)20(25)26)23-12-8-15(9-13-23)22-10-4-3-5-11-22/h6-7,14-15H,2-5,8-13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid?
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(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 5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 50782827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).