1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one

C19H25N3O4 — CID 132765216

IUPAC1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
SMILESCc1ccccc1OCC1(O)COCCN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C19H25N3O4/c1-16-4-2-3-5-17(16)26-14-19(24)12-22(10-11-25-13-19)18(23)6-8-21-9-7-20-15-21/h2-5,7,9,15,24H,6,8,10-14H2,1H3
InChIKeyGTCKXVGPQWFYLA-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.25
Rot. Bonds6

About 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one

1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one (PubChem CID 132765216) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID132765216
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
SMILESCc1ccccc1OCC1(O)COCCN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C19H25N3O4/c1-16-4-2-3-5-17(16)26-14-19(24)12-22(10-11-25-13-19)18(23)6-8-21-9-7-20-15-21/h2-5,7,9,15,24H,6,8,10-14H2,1H3
InChIKeyGTCKXVGPQWFYLA-UHFFFAOYSA-N
XLogP1.25
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 132764680
3-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]propanamide
CID 132948174
(2,5-dimethyl-1,3-thiazol-4-yl)-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methanone
CID 155992819
1-[2-(hydroxymethyl)-2-[(2-methylphenyl)methyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132764590
[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 155992805
1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764594
4-(1-ethylpiperidin-4-yl)-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132777404
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132768683
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132764607
[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(1-methylimidazol-2-yl)methanone
CID 132764679
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132765235

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one (CID 132765216) is 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one is Cc1ccccc1OCC1(O)COCCN(C(=O)CCn2ccnc2)C1.
What is the InChIKey of 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one?
The InChIKey is GTCKXVGPQWFYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-16-4-2-3-5-17(16)26-14-19(24)12-22(10-11-25-13-19)18(23)6-8-21-9-7-20-15-21/h2-5,7,9,15,24H,6,8,10-14H2,1H3.
What are the key properties of 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one?
1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one has a molecular weight of 359.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 132765216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).