3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine

C27H39NO — CID 141397915

IUPAC3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine
SMILESCCCCCCCOc1ccc2cc(CN3CC(C4CCCCC4)C3)ccc2c1
InChIInChI=1S/C27H39NO/c1-2-3-4-5-9-16-29-27-15-14-24-17-22(12-13-25(24)18-27)19-28-20-26(21-28)23-10-7-6-8-11-23/h12-15,17-18,23,26H,2-11,16,19-21H2,1H3
InChIKeyXFCAZNRTCBVFGK-UHFFFAOYSA-N
MW393.62 g/mol
LogP7.20
Rot. Bonds10

About 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine

3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine (PubChem CID 141397915) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine.

Molecular Properties

Compound Name3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine
PubChem CID141397915
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine
SMILESCCCCCCCOc1ccc2cc(CN3CC(C4CCCCC4)C3)ccc2c1
InChIInChI=1S/C27H39NO/c1-2-3-4-5-9-16-29-27-15-14-24-17-22(12-13-25(24)18-27)19-28-20-26(21-28)23-10-7-6-8-11-23/h12-15,17-18,23,26H,2-11,16,19-21H2,1H3
InChIKeyXFCAZNRTCBVFGK-UHFFFAOYSA-N
XLogP7.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-[[6-(4-ethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine
CID 154133558
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
N-methyl-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-3-amine
CID 66689031
N-[(6-heptoxynaphthalen-2-yl)methyl]bicyclo[2.2.2]octan-1-amine
CID 141397917
2-(cyclohexyloxymethoxy)-6-ethylnaphthalene
CID 140648576
(1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124824271
6-[(4-propoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678584
1-cyclohexyl-4-heptoxybenzene
CID 56628106
2-decoxy-6-(2-propoxypropyl)naphthalene
CID 19933744
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine?
The IUPAC name of 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine (CID 141397915) is 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine.
What is the SMILES notation for 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine?
The canonical SMILES for 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine is CCCCCCCOc1ccc2cc(CN3CC(C4CCCCC4)C3)ccc2c1.
What is the InChIKey of 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine?
The InChIKey is XFCAZNRTCBVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-2-3-4-5-9-16-29-27-15-14-24-17-22(12-13-25(24)18-27)19-28-20-26(21-28)23-10-7-6-8-11-23/h12-15,17-18,23,26H,2-11,16,19-21H2,1H3.
What are the key properties of 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine?
3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine has a molecular weight of 393.62 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine is sourced from PubChem (CID 141397915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).