4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol

C20H29N3O3 — CID 132765235

IUPAC4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCc1nc(CN2CCOCC(O)(COc3ccccc3C)C2)c(C)[nH]1
InChIInChI=1S/C20H29N3O3/c1-4-19-21-16(3)17(22-19)11-23-9-10-25-13-20(24,12-23)14-26-18-8-6-5-7-15(18)2/h5-8,24H,4,9-14H2,1-3H3,(H,21,22)
InChIKeyZXERCPHBTGAQKJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.23
Rot. Bonds6

About 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol

4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132765235) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132765235
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCCc1nc(CN2CCOCC(O)(COc3ccccc3C)C2)c(C)[nH]1
InChIInChI=1S/C20H29N3O3/c1-4-19-21-16(3)17(22-19)11-23-9-10-25-13-20(24,12-23)14-26-18-8-6-5-7-15(18)2/h5-8,24H,4,9-14H2,1-3H3,(H,21,22)
InChIKeyZXERCPHBTGAQKJ-UHFFFAOYSA-N
XLogP2.23
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132765235) is 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol is CCc1nc(CN2CCOCC(O)(COc3ccccc3C)C2)c(C)[nH]1.
What is the InChIKey of 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is ZXERCPHBTGAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-19-21-16(3)17(22-19)11-23-9-10-25-13-20(24,12-23)14-26-18-8-6-5-7-15(18)2/h5-8,24H,4,9-14H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 359.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132765235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).