4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

C19H29NO3 — CID 132948445

IUPAC4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(C3CCC3)C2)c1
InChIInChI=1S/C19H29NO3/c1-14-9-15(2)16(3)18(10-14)23-13-19(21)11-20(7-8-22-12-19)17-5-4-6-17/h9-10,17,21H,4-8,11-13H2,1-3H3
InChIKeyBLVWWXDAJWTNLB-UHFFFAOYSA-N
MW319.44 g/mol
LogP2.61
Rot. Bonds4

About 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol

4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132948445) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132948445
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCc1cc(C)c(C)c(OCC2(O)COCCN(C3CCC3)C2)c1
InChIInChI=1S/C19H29NO3/c1-14-9-15(2)16(3)18(10-14)23-13-19(21)11-20(7-8-22-12-19)17-5-4-6-17/h9-10,17,21H,4-8,11-13H2,1-3H3
InChIKeyBLVWWXDAJWTNLB-UHFFFAOYSA-N
XLogP2.61
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132764766
4-(1-ethylpiperidin-4-yl)-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777404
1-[(2,3,5-trimethylphenoxy)methyl]cyclopentan-1-ol
CID 65212527
4-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132767922
4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132771602
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132769253
4-[2-(2,3,5-trimethylphenoxy)ethyl]morpholine
CID 868362
1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 132765519
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(oxan-4-yl)methanone
CID 132764813
N-[(1-hydroxycyclobutyl)methyl]-3-(2,3,5-trimethylphenoxy)propanamide
CID 111539630
3-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948174

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132948445) is 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is Cc1cc(C)c(C)c(OCC2(O)COCCN(C3CCC3)C2)c1.
What is the InChIKey of 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is BLVWWXDAJWTNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14-9-15(2)16(3)18(10-14)23-13-19(21)11-20(7-8-22-12-19)17-5-4-6-17/h9-10,17,21H,4-8,11-13H2,1-3H3.
What are the key properties of 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 319.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132948445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).