3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride

C19H29ClN4O3 — CID 22075307

IUPAC3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCC1N(CCC2CCNCC2)C(=O)NN1c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C19H28N4O3.ClH/c1-14-22(13-10-16-8-11-20-12-9-16)19(26)21-23(14)17-5-2-15(3-6-17)4-7-18(24)25;/h2-3,5-6,14,16,20H,4,7-13H2,1H3,(H,21,26)(H,24,25);1H
InChIKeyBPOAADGWEXYOGQ-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.61
Rot. Bonds7

About 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride

3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 22075307) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID22075307
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Name3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCC1N(CCC2CCNCC2)C(=O)NN1c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C19H28N4O3.ClH/c1-14-22(13-10-16-8-11-20-12-9-16)19(26)21-23(14)17-5-2-15(3-6-17)4-7-18(24)25;/h2-3,5-6,14,16,20H,4,7-13H2,1H3,(H,21,26)(H,24,25);1H
InChIKeyBPOAADGWEXYOGQ-UHFFFAOYSA-N
XLogP2.61
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid
CID 22075308
3-[4-[4,5-dimethyl-2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 74004623
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805
3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 70078685
3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid
CID 22075224
3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 22075078
ethyl 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoate
CID 21480742
3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
CID 70073975
methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70075400
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
CID 70078431
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride (CID 22075307) is 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride is CC1N(CCC2CCNCC2)C(=O)NN1c1ccc(CCC(=O)O)cc1.Cl.
What is the InChIKey of 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is BPOAADGWEXYOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.ClH/c1-14-22(13-10-16-8-11-20-12-9-16)19(26)21-23(14)17-5-2-15(3-6-17)4-7-18(24)25;/h2-3,5-6,14,16,20H,4,7-13H2,1H3,(H,21,26)(H,24,25);1H.
What are the key properties of 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 22075307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).