1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one

C17H25NO3 — CID 63364988

IUPAC1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
SMILESCC(Oc1ccccc1[C@@H](C)O)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-13(19)15-9-5-6-10-16(15)21-14(2)17(20)18-11-7-3-4-8-12-18/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyQSROHSGOUYLEKE-KWCCSABGSA-N
MW291.39 g/mol
LogP2.91
Rot. Bonds4

About 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one

1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (PubChem CID 63364988) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
PubChem CID63364988
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
SMILESCC(Oc1ccccc1[C@@H](C)O)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-13(19)15-9-5-6-10-16(15)21-14(2)17(20)18-11-7-3-4-8-12-18/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyQSROHSGOUYLEKE-KWCCSABGSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78934249
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 63067677
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 102949129
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one (CID 63364988) is 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one is CC(Oc1ccccc1[C@@H](C)O)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one?
The InChIKey is QSROHSGOUYLEKE-KWCCSABGSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(19)15-9-5-6-10-16(15)21-14(2)17(20)18-11-7-3-4-8-12-18/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one?
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one is sourced from PubChem (CID 63364988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).