3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane

C25H41NO — CID 178064153

IUPAC3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
SMILESc1cc(C2CCCCC2)ccc1COCCCCCCC1CCCCNC1
InChIInChI=1S/C25H41NO/c1(4-10-22-11-7-8-18-26-20-22)2-9-19-27-21-23-14-16-25(17-15-23)24-12-5-3-6-13-24/h14-17,22,24,26H,1-13,18-21H2
InChIKeyWKYMXBVZINEDEW-UHFFFAOYSA-N
MW371.61 g/mol
LogP6.59
Rot. Bonds10

About 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane

3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane (PubChem CID 178064153) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane.

Molecular Properties

Compound Name3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
PubChem CID178064153
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
SMILESc1cc(C2CCCCC2)ccc1COCCCCCCC1CCCCNC1
InChIInChI=1S/C25H41NO/c1(4-10-22-11-7-8-18-26-20-22)2-9-19-27-21-23-14-16-25(17-15-23)24-12-5-3-6-13-24/h14-17,22,24,26H,1-13,18-21H2
InChIKeyWKYMXBVZINEDEW-UHFFFAOYSA-N
XLogP6.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole
CID 178064263
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
3-(5-fluoro-6-phenylmethoxyhexyl)azepane
CID 178064200
3-[(4-cyclobutylphenyl)methyl]piperidine
CID 84793090
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
3-(4-ethylphenyl)azepane
CID 83819662
2-bromo-4-(3-piperidin-3-ylpropoxymethyl)pyridine;hydrochloride
CID 71636545
3-(16-phenylmethoxyhexadecoxy)piperidine
CID 177224611
3-[2-[(4-chloro-3-fluorophenyl)methoxy]ethyl]piperidine
CID 107882752
3-[(5S)-6-[(3-ethoxy-4-fluorophenyl)methoxy]-5-fluorohexyl]azepane
CID 178064265

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane?
The IUPAC name of 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane (CID 178064153) is 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane.
What is the SMILES notation for 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane?
The canonical SMILES for 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane is c1cc(C2CCCCC2)ccc1COCCCCCCC1CCCCNC1.
What is the InChIKey of 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane?
The InChIKey is WKYMXBVZINEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO/c1(4-10-22-11-7-8-18-26-20-22)2-9-19-27-21-23-14-16-25(17-15-23)24-12-5-3-6-13-24/h14-17,22,24,26H,1-13,18-21H2.
What are the key properties of 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane?
3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane has a molecular weight of 371.61 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane is sourced from PubChem (CID 178064153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).