1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one

C22H27NO3 — CID 121146998

IUPAC1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)C(C)Oc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO3/c1-17(26-21-9-4-3-5-10-21)22(24)23-15-7-6-8-19(16-23)18-11-13-20(25-2)14-12-18/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3
InChIKeyVRRBVFDBEPZAPG-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.26
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one

1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one (PubChem CID 121146998) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
PubChem CID121146998
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)C(C)Oc3ccccc3)C2)cc1
InChIInChI=1S/C22H27NO3/c1-17(26-21-9-4-3-5-10-21)22(24)23-15-7-6-8-19(16-23)18-11-13-20(25-2)14-12-18/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3
InChIKeyVRRBVFDBEPZAPG-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one (CID 121146998) is 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one is COc1ccc(C2CCCCN(C(=O)C(C)Oc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one?
The InChIKey is VRRBVFDBEPZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17(26-21-9-4-3-5-10-21)22(24)23-15-7-6-8-19(16-23)18-11-13-20(25-2)14-12-18/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one?
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 121146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).