azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone

C22H27NO3 — CID 1223083

IUPACazepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27NO3/c1-2-25-20-10-12-21(13-11-20)26-17-18-8-7-9-19(16-18)22(24)23-14-5-3-4-6-15-23/h7-13,16H,2-6,14-15,17H2,1H3
InChIKeyMFUXQBMFODKYNP-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.68
Rot. Bonds6

About azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone

azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone (PubChem CID 1223083) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
PubChem CID1223083
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameazepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
SMILESCCOc1ccc(OCc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H27NO3/c1-2-25-20-10-12-21(13-11-20)26-17-18-8-7-9-19(16-18)22(24)23-14-5-3-4-6-15-23/h7-13,16H,2-6,14-15,17H2,1H3
InChIKeyMFUXQBMFODKYNP-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone (CID 1223083) is azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone is CCOc1ccc(OCc2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
The InChIKey is MFUXQBMFODKYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-20-10-12-21(13-11-20)26-17-18-8-7-9-19(16-18)22(24)23-14-5-3-4-6-15-23/h7-13,16H,2-6,14-15,17H2,1H3.
What are the key properties of azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone?
azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone has a molecular weight of 353.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 1223083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).