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

C18H24N4O3 — CID 95736530

IUPAC(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CO[C@@H](C)C(=O)N2CCC[C@H](n3cncn3)C2)c1
InChIInChI=1S/C18H24N4O3/c1-14(25-11-15-5-3-7-17(9-15)24-2)18(23)21-8-4-6-16(10-21)22-13-19-12-20-22/h3,5,7,9,12-14,16H,4,6,8,10-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyDAZLFGMPGGBMQC-HOCLYGCPSA-N
MW344.42 g/mol
LogP2.06
Rot. Bonds6

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

(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 95736530) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID95736530
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCOc1cccc(CO[C@@H](C)C(=O)N2CCC[C@H](n3cncn3)C2)c1
InChIInChI=1S/C18H24N4O3/c1-14(25-11-15-5-3-7-17(9-15)24-2)18(23)21-8-4-6-16(10-21)22-13-19-12-20-22/h3,5,7,9,12-14,16H,4,6,8,10-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyDAZLFGMPGGBMQC-HOCLYGCPSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95768673
1-(4-aminopiperidin-1-yl)-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119374710
1-[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]piperidine-4-carboxamide
CID 39717828
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119623387
2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide
CID 95584798
2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 95280540
2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 97069948
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one (CID 95736530) is (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is COc1cccc(CO[C@@H](C)C(=O)N2CCC[C@H](n3cncn3)C2)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DAZLFGMPGGBMQC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-14(25-11-15-5-3-7-17(9-15)24-2)18(23)21-8-4-6-16(10-21)22-13-19-12-20-22/h3,5,7,9,12-14,16H,4,6,8,10-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one?
(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 344.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95736530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).