(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C20H26N2O4 — CID 155990971

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3
InChIKeyYYPNXKRBCLZCMG-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds5

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155990971) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155990971
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3
InChIKeyYYPNXKRBCLZCMG-UHFFFAOYSA-N
XLogP2.98
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
2-[4-[(4-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080408
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078070
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081613
ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 45230194

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155990971) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is YYPNXKRBCLZCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-17-18(15(2)26-21-17)19(23)22-12-7-10-20(24,11-13-22)14-25-16-8-5-4-6-9-16/h4-6,8-9,24H,3,7,10-14H2,1-2H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone has a molecular weight of 358.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).