[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone

C21H32N2O3 — CID 70752255

IUPAC[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)C[C@H]1O
InChIInChI=1S/C21H32N2O3/c1-2-21(26)11-14-23(16-19(21)24)20(25)18-9-7-17(8-10-18)15-22-12-5-3-4-6-13-22/h7-10,19,24,26H,2-6,11-16H2,1H3/t19-,21-/m1/s1
InChIKeyHXLDLSUELGMTDJ-TZIWHRDSSA-N
MW360.50 g/mol
LogP2.41
Rot. Bonds4

About [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone

[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone (PubChem CID 70752255) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
PubChem CID70752255
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)C[C@H]1O
InChIInChI=1S/C21H32N2O3/c1-2-21(26)11-14-23(16-19(21)24)20(25)18-9-7-17(8-10-18)15-22-12-5-3-4-6-13-22/h7-10,19,24,26H,2-6,11-16H2,1H3/t19-,21-/m1/s1
InChIKeyHXLDLSUELGMTDJ-TZIWHRDSSA-N
XLogP2.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone (CID 70752255) is [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone is CC[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)C[C@H]1O.
What is the InChIKey of [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
The InChIKey is HXLDLSUELGMTDJ-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-2-21(26)11-14-23(16-19(21)24)20(25)18-9-7-17(8-10-18)15-22-12-5-3-4-6-13-22/h7-10,19,24,26H,2-6,11-16H2,1H3/t19-,21-/m1/s1.
What are the key properties of [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone?
[4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone has a molecular weight of 360.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)phenyl]-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 70752255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).