(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one

C16H23NO3 — CID 9173596

IUPAC(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1O[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23NO3/c1-13(16(18)17-11-7-3-4-8-12-17)20-15-10-6-5-9-14(15)19-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyRQJKDQVXLDGCJX-ZDUSSCGKSA-N
MW277.36 g/mol
LogP2.87
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one

(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one (PubChem CID 9173596) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
PubChem CID9173596
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1O[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23NO3/c1-13(16(18)17-11-7-3-4-8-12-17)20-15-10-6-5-9-14(15)19-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyRQJKDQVXLDGCJX-ZDUSSCGKSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
2-(3-hydroxynaphthalen-2-yl)oxy-1-pyrrolidin-1-ylpropan-1-one
CID 43326380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one (CID 9173596) is (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one is COc1ccccc1O[C@@H](C)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one?
The InChIKey is RQJKDQVXLDGCJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(16(18)17-11-7-3-4-8-12-17)20-15-10-6-5-9-14(15)19-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one?
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 9173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).