azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone

C21H25NO3 — CID 4954316

IUPACazepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OCCOc1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H25NO3/c23-21(22-14-8-1-2-9-15-22)19-12-6-7-13-20(19)25-17-16-24-18-10-4-3-5-11-18/h3-7,10-13H,1-2,8-9,14-17H2
InChIKeyPDBOMLXJZQLWPE-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.16
Rot. Bonds6

About azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone

azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone (PubChem CID 4954316) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
PubChem CID4954316
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameazepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OCCOc1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H25NO3/c23-21(22-14-8-1-2-9-15-22)19-12-6-7-13-20(19)25-17-16-24-18-10-4-3-5-11-18/h3-7,10-13H,1-2,8-9,14-17H2
InChIKeyPDBOMLXJZQLWPE-UHFFFAOYSA-N
XLogP4.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenoxyethoxy)benzoyl]piperidine-4-carboxamide
CID 31302453
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(2-phenoxyethoxy)phenyl]methanone
CID 46797418
(2R)-4-[2-(2-phenoxyethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125154179
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
3,4-dihydro-2H-quinolin-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954325
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The IUPAC name of azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone (CID 4954316) is azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone is O=C(c1ccccc1OCCOc1ccccc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The InChIKey is PDBOMLXJZQLWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-21(22-14-8-1-2-9-15-22)19-12-6-7-13-20(19)25-17-16-24-18-10-4-3-5-11-18/h3-7,10-13H,1-2,8-9,14-17H2.
What are the key properties of azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone is sourced from PubChem (CID 4954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).