1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine

C29H41NO3 — CID 144562450

IUPAC1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine
SMILESCOOC1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C)(C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C29H41NO3/c1-29(2)13-11-26(12-14-29)32-27-10-9-23-15-21(7-8-24(23)16-27)18-30-19-25(20-30)22-5-4-6-28(17-22)33-31-3/h7-10,15-16,22,25-26,28H,4-6,11-14,17-20H2,1-3H3
InChIKeyHSIPEEHVZRMRJI-UHFFFAOYSA-N
MW451.65 g/mol
LogP6.76
Rot. Bonds7

About 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine

1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine (PubChem CID 144562450) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine.

Molecular Properties

Compound Name1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine
PubChem CID144562450
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine
SMILESCOOC1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C)(C)CC5)ccc4c3)C2)C1
InChIInChI=1S/C29H41NO3/c1-29(2)13-11-26(12-14-29)32-27-10-9-23-15-21(7-8-24(23)16-27)18-30-19-25(20-30)22-5-4-6-28(17-22)33-31-3/h7-10,15-16,22,25-26,28H,4-6,11-14,17-20H2,1-3H3
InChIKeyHSIPEEHVZRMRJI-UHFFFAOYSA-N
XLogP6.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
CID 129407122
3-cyclohexyl-1-[[6-(4-ethylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine
CID 154133558
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
3-cyclohexyl-1-[(6-heptoxynaphthalen-2-yl)methyl]azetidine
CID 141397915
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
1-[[6-[4-(methoxymethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine
CID 141348697
4-cyclopentylcyclohexan-1-ol;methane;methyl 1-[[6-(4-cyclopentylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate;methyl 1-[(6-hydroxynaphthalen-2-yl)methyl]azetidine-3-carboxylate
CID 159428529
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
1-[[6-(4-ethylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpiperidine
CID 126757457
4-(4,4-dimethylcyclohexyl)oxybenzene-1,2-diamine
CID 106748575
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 110223932

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine?
The IUPAC name of 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine (CID 144562450) is 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine.
What is the SMILES notation for 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine?
The canonical SMILES for 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine is COOC1CCCC(C2CN(Cc3ccc4cc(OC5CCC(C)(C)CC5)ccc4c3)C2)C1.
What is the InChIKey of 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine?
The InChIKey is HSIPEEHVZRMRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-29(2)13-11-26(12-14-29)32-27-10-9-23-15-21(7-8-24(23)16-27)18-30-19-25(20-30)22-5-4-6-28(17-22)33-31-3/h7-10,15-16,22,25-26,28H,4-6,11-14,17-20H2,1-3H3.
What are the key properties of 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine?
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine has a molecular weight of 451.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]-3-(3-methylperoxycyclohexyl)azetidine is sourced from PubChem (CID 144562450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).