1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one

C20H27N3O3 — CID 124849461

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCOc2ccc(-c3cnn(C)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C20H27N3O3/c1-15-12-23(13-16(2)26-15)20(24)5-4-10-25-19-8-6-17(7-9-19)18-11-21-22(3)14-18/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3/t15-,16+
InChIKeyORWZLSPWJHGUQM-IYBDPMFKSA-N
MW357.45 g/mol
LogP2.88
Rot. Bonds6

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one (PubChem CID 124849461) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one
PubChem CID124849461
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCOc2ccc(-c3cnn(C)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C20H27N3O3/c1-15-12-23(13-16(2)26-15)20(24)5-4-10-25-19-8-6-17(7-9-19)18-11-21-22(3)14-18/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3/t15-,16+
InChIKeyORWZLSPWJHGUQM-IYBDPMFKSA-N
XLogP2.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one (CID 124849461) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one is C[C@@H]1CN(C(=O)CCCOc2ccc(-c3cnn(C)c3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one?
The InChIKey is ORWZLSPWJHGUQM-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-12-23(13-16(2)26-15)20(24)5-4-10-25-19-8-6-17(7-9-19)18-11-21-22(3)14-18/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3/t15-,16+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-[4-(1-methylpyrazol-4-yl)phenoxy]butan-1-one is sourced from PubChem (CID 124849461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).