3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C18H24N4O3 — CID 95736648

IUPAC3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(C)ccc1OCCC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H24N4O3/c1-14-5-6-16(17(10-14)24-2)25-9-7-18(23)21-8-3-4-15(11-21)22-13-19-12-20-22/h5-6,10,12-13,15H,3-4,7-9,11H2,1-2H3/t15-/m1/s1
InChIKeyZZUQKPUSYQBREY-OAHLLOKOSA-N
MW344.42 g/mol
LogP2.23
Rot. Bonds6

About 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95736648) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95736648
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(C)ccc1OCCC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H24N4O3/c1-14-5-6-16(17(10-14)24-2)25-9-7-18(23)21-8-3-4-15(11-21)22-13-19-12-20-22/h5-6,10,12-13,15H,3-4,7-9,11H2,1-2H3/t15-/m1/s1
InChIKeyZZUQKPUSYQBREY-OAHLLOKOSA-N
XLogP2.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one
CID 98188578
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
3-(2-methoxy-4-methylphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 86852707
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736420
1-imidazol-1-yl-3-(2-methoxy-4-methylphenoxy)propan-1-one
CID 94273204
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 95736648) is 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is COc1cc(C)ccc1OCCC(=O)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ZZUQKPUSYQBREY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-14-5-6-16(17(10-14)24-2)25-9-7-18(23)21-8-3-4-15(11-21)22-13-19-12-20-22/h5-6,10,12-13,15H,3-4,7-9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 344.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).