(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone

C17H22N4O3 — CID 97254793

IUPAC(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H]2Cn2ccnn2)c(OC)c1
InChIInChI=1S/C17H22N4O3/c1-23-14-6-7-15(16(11-14)24-2)17(22)21-9-4-3-5-13(21)12-20-10-8-18-19-20/h6-8,10-11,13H,3-5,9,12H2,1-2H3/t13-/m0/s1
InChIKeyKTYRNSVIRTWVMO-ZDUSSCGKSA-N
MW330.39 g/mol
LogP1.99
Rot. Bonds5

About (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone

(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 97254793) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID97254793
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC[C@H]2Cn2ccnn2)c(OC)c1
InChIInChI=1S/C17H22N4O3/c1-23-14-6-7-15(16(11-14)24-2)17(22)21-9-4-3-5-13(21)12-20-10-8-18-19-20/h6-8,10-11,13H,3-5,9,12H2,1-2H3/t13-/m0/s1
InChIKeyKTYRNSVIRTWVMO-ZDUSSCGKSA-N
XLogP1.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(2-methoxypyrimidin-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 136586362
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
(1-methyl-5-phenylpyrrol-2-yl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254794
(3-chloro-4-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949710
2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 154846667
(1-cyclopentyl-5-methylpyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949755
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone (CID 97254793) is (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC[C@H]2Cn2ccnn2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is KTYRNSVIRTWVMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-14-6-7-15(16(11-14)24-2)17(22)21-9-4-3-5-13(21)12-20-10-8-18-19-20/h6-8,10-11,13H,3-5,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 330.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97254793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).