[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C21H25NO3 — CID 126441230

IUPAC[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESC[C@H](O)c1ccc(-c2cccc(C(=O)N3CCC(CO)CC3)c2)cc1
InChIInChI=1S/C21H25NO3/c1-15(24)17-5-7-18(8-6-17)19-3-2-4-20(13-19)21(25)22-11-9-16(14-23)10-12-22/h2-8,13,15-16,23-24H,9-12,14H2,1H3/t15-/m0/s1
InChIKeyVOLCACXKNSQFOP-HNNXBMFYSA-N
MW339.44 g/mol
LogP3.25
Rot. Bonds4

About [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 126441230) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID126441230
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESC[C@H](O)c1ccc(-c2cccc(C(=O)N3CCC(CO)CC3)c2)cc1
InChIInChI=1S/C21H25NO3/c1-15(24)17-5-7-18(8-6-17)19-3-2-4-20(13-19)21(25)22-11-9-16(14-23)10-12-22/h2-8,13,15-16,23-24H,9-12,14H2,1H3/t15-/m0/s1
InChIKeyVOLCACXKNSQFOP-HNNXBMFYSA-N
XLogP3.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-(1-hydroxyethyl)phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 119068135
[4-(3-fluorophenyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 71032297
[4-(hydroxymethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 43133362
N-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 110931885
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(3-phenylphenyl)methanone
CID 45210373
4-(hydroxymethyl)-N-[1-(4-phenylphenyl)ethyl]piperidine-1-carboxamide
CID 110894921
4-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 126484492
N'-hydroxy-3-[4-(hydroxymethyl)piperidine-1-carbonyl]benzenecarboximidamide
CID 43156169
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 155500535
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 126441230) is [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is C[C@H](O)c1ccc(-c2cccc(C(=O)N3CCC(CO)CC3)c2)cc1.
What is the InChIKey of [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is VOLCACXKNSQFOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(24)17-5-7-18(8-6-17)19-3-2-4-20(13-19)21(25)22-11-9-16(14-23)10-12-22/h2-8,13,15-16,23-24H,9-12,14H2,1H3/t15-/m0/s1.
What are the key properties of [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126441230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).