1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone

C21H25NO3 — CID 77085636

IUPAC1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C21H25NO3/c23-16-21(25)11-4-13-22(14-12-21)20(24)15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,23,25H,4,11-16H2
InChIKeyYWXLSDJXZJIWOS-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 77085636) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID77085636
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C21H25NO3/c23-16-21(25)11-4-13-22(14-12-21)20(24)15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,23,25H,4,11-16H2
InChIKeyYWXLSDJXZJIWOS-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 90648190
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
CID 9207576
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
N-methyl-1-(2-phenylacetyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982862

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone (CID 77085636) is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)N1CCCC(O)(CO)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is YWXLSDJXZJIWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-16-21(25)11-4-13-22(14-12-21)20(24)15-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,23,25H,4,11-16H2.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 77085636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).