azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone

C16H23NO3 — CID 116582652

IUPACazepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccccc1C(=O)C1CCCCCN1
InChIInChI=1S/C16H23NO3/c1-19-11-12-20-15-9-5-4-7-13(15)16(18)14-8-3-2-6-10-17-14/h4-5,7,9,14,17H,2-3,6,8,10-12H2,1H3
InChIKeyKGWJOUBOBQSVKI-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.43
Rot. Bonds6

About azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone

azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone (PubChem CID 116582652) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Nameazepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone
PubChem CID116582652
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameazepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccccc1C(=O)C1CCCCCN1
InChIInChI=1S/C16H23NO3/c1-19-11-12-20-15-9-5-4-7-13(15)16(18)14-8-3-2-6-10-17-14/h4-5,7,9,14,17H,2-3,6,8,10-12H2,1H3
InChIKeyKGWJOUBOBQSVKI-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethoxy)phenyl]-morpholin-3-ylmethanone
CID 116576351
1-[2-(2-methoxyethoxy)phenyl]-3-piperidin-2-ylpropan-1-one
CID 116563723
(2,6-dimethoxyphenyl)-piperidin-2-ylmethanone
CID 116811452
6-(2-propoxybenzoyl)piperidin-2-one
CID 54196538
2-[2-(2-methoxyethoxy)phenyl]piperidine
CID 104662497
(2-propoxyphenyl)-thiomorpholin-3-ylmethanone
CID 116609477
[2-(2-methoxyethoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 51124620
cyclohepten-1-yl-[2-(2-methoxyethoxy)phenyl]methanone
CID 103450486
cyclopentyl-[2-(methoxymethoxy)phenyl]methanone
CID 10082767
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
2-(2-methoxyethoxy)-N-(2-methylpiperidin-4-yl)benzamide
CID 120599845
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone (CID 116582652) is azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccccc1C(=O)C1CCCCCN1.
What is the InChIKey of azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is KGWJOUBOBQSVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-11-12-20-15-9-5-4-7-13(15)16(18)14-8-3-2-6-10-17-14/h4-5,7,9,14,17H,2-3,6,8,10-12H2,1H3.
What are the key properties of azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone?
azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 277.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 116582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).