1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane

C17H23NO2 — CID 2215930

IUPAC1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
SMILESCOc1ccccc1OCC#CCN1CCCCCC1
InChIInChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3
InChIKeyYWSBLRVYERODQE-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane

1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane (PubChem CID 2215930) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane.

Molecular Properties

Compound Name1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
PubChem CID2215930
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
SMILESCOc1ccccc1OCC#CCN1CCCCCC1
InChIInChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3
InChIKeyYWSBLRVYERODQE-UHFFFAOYSA-N
XLogP2.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine
CID 27241348
3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
CID 2961330
2-cyclohexyl-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575527
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
CID 91939404
1-[tris(2-methoxyphenyl)methyl]piperidine
CID 67427832
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-amine;hydrochloride
CID 119910302
1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 29339333
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(2-methoxyphenoxy)but-2-ynyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 71802934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane?
The IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane (CID 2215930) is 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane.
What is the SMILES notation for 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane?
The canonical SMILES for 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane is COc1ccccc1OCC#CCN1CCCCCC1.
What is the InChIKey of 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane?
The InChIKey is YWSBLRVYERODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane?
1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane has a molecular weight of 273.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane is sourced from PubChem (CID 2215930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).