4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

C18H22N4O4 — CID 56907332

IUPAC4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C18H22N4O4/c1-14-4-2-3-5-15(14)26-18(17(24)25)7-10-21(11-8-18)16(23)6-9-22-13-19-12-20-22/h2-5,12-13H,6-11H2,1H3,(H,24,25)
InChIKeyPVCKETQLVRITHJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.50
Rot. Bonds6

About 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 56907332) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
PubChem CID56907332
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)CCn2cncn2)CC1
InChIInChI=1S/C18H22N4O4/c1-14-4-2-3-5-15(14)26-18(17(24)25)7-10-21(11-8-18)16(23)6-9-22-13-19-12-20-22/h2-5,12-13H,6-11H2,1H3,(H,24,25)
InChIKeyPVCKETQLVRITHJ-UHFFFAOYSA-N
XLogP1.50
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-methyl-3-pyridinyl)oxy]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 70777488
1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56905537
4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
1-[3-(furan-2-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56886349
4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
CID 95867518
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653
4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
CID 95862242
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70743445
8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60713024
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
(2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42540711

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid (CID 56907332) is 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid is Cc1ccccc1OC1(C(=O)O)CCN(C(=O)CCn2cncn2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is PVCKETQLVRITHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-14-4-2-3-5-15(14)26-18(17(24)25)7-10-21(11-8-18)16(23)6-9-22-13-19-12-20-22/h2-5,12-13H,6-11H2,1H3,(H,24,25).
What are the key properties of 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid?
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56907332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).