5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole

C17H24N2O — CID 57103816

IUPAC5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN3CCCCCC3)ON2)cc1
InChIInChI=1S/C17H24N2O/c1-14-6-8-15(9-7-14)17-12-16(20-18-17)13-19-10-4-2-3-5-11-19/h6-9,12,16,18H,2-5,10-11,13H2,1H3
InChIKeyLYQRUVFVCCRVRW-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.12
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole

5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 57103816) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
PubChem CID57103816
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2=CC(CN3CCCCCC3)ON2)cc1
InChIInChI=1S/C17H24N2O/c1-14-6-8-15(9-7-14)17-12-16(20-18-17)13-19-10-4-2-3-5-11-19/h6-9,12,16,18H,2-5,10-11,13H2,1H3
InChIKeyLYQRUVFVCCRVRW-UHFFFAOYSA-N
XLogP3.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 56999532
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
CID 56619636
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
N-[[3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56985741
5-(Isothiocyanatomethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole
CID 57050486
4-[(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)methyl]morpholine
CID 57164746
3-(4-Methylphenyl)-5-(piperidin-1-ylmethyl)-2,5-dihydro-1,2-oxazole
CID 57178620
4-[[3-(4-Methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 57183799
3-(4-Methylphenyl)-5-(pyrrolidin-1-ylmethyl)-2,5-dihydro-1,2-oxazole
CID 57283411

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole (CID 57103816) is 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole is Cc1ccc(C2=CC(CN3CCCCCC3)ON2)cc1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is LYQRUVFVCCRVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-6-8-15(9-7-14)17-12-16(20-18-17)13-19-10-4-2-3-5-11-19/h6-9,12,16,18H,2-5,10-11,13H2,1H3.
What are the key properties of 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole?
5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 272.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-3-(4-methylphenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 57103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).