azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

C20H26N2O3 — CID 19486016

IUPACazepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1cccc(C)c1OCc1c(C(=O)N2CCCCCC2)noc1C
InChIInChI=1S/C20H26N2O3/c1-14-9-8-10-15(2)19(14)24-13-17-16(3)25-21-18(17)20(23)22-11-6-4-5-7-12-22/h8-10H,4-7,11-13H2,1-3H3
InChIKeyMGQYXLMBYYUBCN-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.20
Rot. Bonds4

About azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 19486016) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID19486016
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameazepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1cccc(C)c1OCc1c(C(=O)N2CCCCCC2)noc1C
InChIInChI=1S/C20H26N2O3/c1-14-9-8-10-15(2)19(14)24-13-17-16(3)25-21-18(17)20(23)22-11-6-4-5-7-12-22/h8-10H,4-7,11-13H2,1-3H3
InChIKeyMGQYXLMBYYUBCN-UHFFFAOYSA-N
XLogP4.20
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19488187
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 19444507
ethyl 1-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-3-carboxylate
CID 19443162
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 112788083
ethyl 1-[5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxylate
CID 19486388
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19443140
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
4-[(2,6-dimethylphenoxy)methyl]-5-methyl-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19486087
(4-benzylpiperidin-1-yl)-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19486314

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (CID 19486016) is azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is Cc1cccc(C)c1OCc1c(C(=O)N2CCCCCC2)noc1C.
What is the InChIKey of azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is MGQYXLMBYYUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-9-8-10-15(2)19(14)24-13-17-16(3)25-21-18(17)20(23)22-11-6-4-5-7-12-22/h8-10H,4-7,11-13H2,1-3H3.
What are the key properties of azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19486016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).