1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide

C22H33NO3 — CID 127628139

IUPAC1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)NCC3(CO)COC3)CCCCC2)cc1
InChIInChI=1S/C22H33NO3/c1-20(2,3)17-7-9-18(10-8-17)22(11-5-4-6-12-22)19(25)23-13-21(14-24)15-26-16-21/h7-10,24H,4-6,11-16H2,1-3H3,(H,23,25)
InChIKeyFZXWMXXICLTVNH-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.31
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide

1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 127628139) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID127628139
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)NCC3(CO)COC3)CCCCC2)cc1
InChIInChI=1S/C22H33NO3/c1-20(2,3)17-7-9-18(10-8-17)22(11-5-4-6-12-22)19(25)23-13-21(14-24)15-26-16-21/h7-10,24H,4-6,11-16H2,1-3H3,(H,23,25)
InChIKeyFZXWMXXICLTVNH-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-chlorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclopropane-1-carboxamide
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3-(4-tert-butylphenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
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N-[[1-(aminomethyl)cyclohexyl]methyl]-1-phenylcyclopropane-1-carboxamide
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3-[[1-(4-fluorophenyl)cyclopentanecarbonyl]amino]-2,2-dimethylpropanoic acid
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N-ethyl-1-phenylcyclopentane-1-carboxamide
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1-(4-chlorophenyl)-N-ethylcyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide (CID 127628139) is 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide is CC(C)(C)c1ccc(C2(C(=O)NCC3(CO)COC3)CCCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is FZXWMXXICLTVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-20(2,3)17-7-9-18(10-8-17)22(11-5-4-6-12-22)19(25)23-13-21(14-24)15-26-16-21/h7-10,24H,4-6,11-16H2,1-3H3,(H,23,25).
What are the key properties of 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide?
1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127628139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).