4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol

C20H27ClN2O3 — CID 155991435

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
SMILESCc1nc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)co1
InChIInChI=1S/C20H27ClN2O3/c1-14-9-18(10-15(2)19(14)21)26-13-20(24)5-4-7-23(8-6-20)11-17-12-25-16(3)22-17/h9-10,12,24H,4-8,11,13H2,1-3H3
InChIKeyOCKBMBXMJANWRC-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.05
Rot. Bonds5

About 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol (PubChem CID 155991435) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
PubChem CID155991435
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
SMILESCc1nc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)co1
InChIInChI=1S/C20H27ClN2O3/c1-14-9-18(10-15(2)19(14)21)26-13-20(24)5-4-7-23(8-6-20)11-17-12-25-16(3)22-17/h9-10,12,24H,4-8,11,13H2,1-3H3
InChIKeyOCKBMBXMJANWRC-UHFFFAOYSA-N
XLogP4.05
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol (CID 155991435) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol is Cc1nc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)co1.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol?
The InChIKey is OCKBMBXMJANWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-14-9-18(10-15(2)19(14)21)26-13-20(24)5-4-7-23(8-6-20)11-17-12-25-16(3)22-17/h9-10,12,24H,4-8,11,13H2,1-3H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol?
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol has a molecular weight of 378.90 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol is sourced from PubChem (CID 155991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).