1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

C18H24N4O3 — CID 131949463

IUPAC1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESCOc1ccc(Cc2nc(CCN3CCCCC3=O)n[nH]2)cc1OC
InChIInChI=1S/C18H24N4O3/c1-24-14-7-6-13(11-15(14)25-2)12-17-19-16(20-21-17)8-10-22-9-4-3-5-18(22)23/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,20,21)
InChIKeyKLXCVHGXEPFFAC-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.97
Rot. Bonds7

About 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (PubChem CID 131949463) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
PubChem CID131949463
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESCOc1ccc(Cc2nc(CCN3CCCCC3=O)n[nH]2)cc1OC
InChIInChI=1S/C18H24N4O3/c1-24-14-7-6-13(11-15(14)25-2)12-17-19-16(20-21-17)8-10-22-9-4-3-5-18(22)23/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,20,21)
InChIKeyKLXCVHGXEPFFAC-UHFFFAOYSA-N
XLogP1.97
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one with MolForge

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Related Compounds

[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
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CID 53008595
1-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidin-2-one
CID 82129052
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108891289
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276
1-[2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]ethyl]pyrrolidin-2-one
CID 51100877
1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 72869798
1-[2-amino-2-(3,4-dimethoxyphenyl)ethyl]piperidin-2-one
CID 43212285
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 62018410

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (CID 131949463) is 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is COc1ccc(Cc2nc(CCN3CCCCC3=O)n[nH]2)cc1OC.
What is the InChIKey of 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The InChIKey is KLXCVHGXEPFFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-14-7-6-13(11-15(14)25-2)12-17-19-16(20-21-17)8-10-22-9-4-3-5-18(22)23/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one has a molecular weight of 344.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 131949463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).