3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

C18H24N4O2 — CID 95283546

IUPAC3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC[C@H](n3cncn3)C2)c1C
InChIInChI=1S/C18H24N4O2/c1-14-5-3-7-17(15(14)2)24-10-8-18(23)21-9-4-6-16(11-21)22-13-19-12-20-22/h3,5,7,12-13,16H,4,6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyXELNQARYILCWTQ-INIZCTEOSA-N
MW328.42 g/mol
LogP2.53
Rot. Bonds5

About 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one

3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95283546) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95283546
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC[C@H](n3cncn3)C2)c1C
InChIInChI=1S/C18H24N4O2/c1-14-5-3-7-17(15(14)2)24-10-8-18(23)21-9-4-6-16(11-21)22-13-19-12-20-22/h3,5,7,12-13,16H,4,6,8-11H2,1-2H3/t16-/m0/s1
InChIKeyXELNQARYILCWTQ-INIZCTEOSA-N
XLogP2.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736648
3-(7-methyl-1H-indol-3-yl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776604
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
(3S)-N-[3-(2-fluoroethoxy)phenyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124570047
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736420
4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 49418283
(2R)-4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 94371112

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 95283546) is 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is Cc1cccc(OCCC(=O)N2CCC[C@H](n3cncn3)C2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XELNQARYILCWTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-5-3-7-17(15(14)2)24-10-8-18(23)21-9-4-6-16(11-21)22-13-19-12-20-22/h3,5,7,12-13,16H,4,6,8-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).