[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone

C18H31N3O4 — CID 72900698

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@@](O)(COC)C(C)(C)C1
InChIInChI=1S/C18H31N3O4/c1-6-25-10-9-21-15(11-14(2)19-21)16(22)20-8-7-18(23,13-24-5)17(3,4)12-20/h11,23H,6-10,12-13H2,1-5H3/t18-/m1/s1
InChIKeyDWRHDKAWGONTDZ-GOSISDBHSA-N
MW353.46 g/mol
LogP1.48
Rot. Bonds7

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 72900698) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID72900698
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@@](O)(COC)C(C)(C)C1
InChIInChI=1S/C18H31N3O4/c1-6-25-10-9-21-15(11-14(2)19-21)16(22)20-8-7-18(23,13-24-5)17(3,4)12-20/h11,23H,6-10,12-13H2,1-5H3/t18-/m1/s1
InChIKeyDWRHDKAWGONTDZ-GOSISDBHSA-N
XLogP1.48
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone (CID 72900698) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CC[C@@](O)(COC)C(C)(C)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is DWRHDKAWGONTDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-6-25-10-9-21-15(11-14(2)19-21)16(22)20-8-7-18(23,13-24-5)17(3,4)12-20/h11,23H,6-10,12-13H2,1-5H3/t18-/m1/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 353.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 72900698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).