3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

C22H30N2O2 — CID 174197526

IUPAC3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESC=C(C)c1ccc(OCC2CCCCN2Cc2cc(C)on2)cc1CC
InChIInChI=1S/C22H30N2O2/c1-5-18-13-21(9-10-22(18)16(2)3)25-15-20-8-6-7-11-24(20)14-19-12-17(4)26-23-19/h9-10,12-13,20H,2,5-8,11,14-15H2,1,3-4H3
InChIKeyWMBIOUPCLFZLEK-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.01
Rot. Bonds7

About 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 174197526) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID174197526
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESC=C(C)c1ccc(OCC2CCCCN2Cc2cc(C)on2)cc1CC
InChIInChI=1S/C22H30N2O2/c1-5-18-13-21(9-10-22(18)16(2)3)25-15-20-8-6-7-11-24(20)14-19-12-17(4)26-23-19/h9-10,12-13,20H,2,5-8,11,14-15H2,1,3-4H3
InChIKeyWMBIOUPCLFZLEK-UHFFFAOYSA-N
XLogP5.01
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338091
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
N-[[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]methyl]methanesulfonamide
CID 95273531
5-[[2-[2-(3-ethyl-4-prop-1-en-2-ylphenyl)ethyl]piperidin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 174202569
2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79549497
(2R)-1-ethyl-2-[(4-methylphenoxy)methyl]pyrrolidine
CID 169188321
1-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-2-yl]propan-2-one
CID 79535895
5-[(1-ethylazepan-2-yl)methoxy]-3H-2-benzofuran-1-one
CID 156500885
5-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 97211961
[4-[(1-ethylpyrrolidin-2-yl)methoxy]phenyl]-(4-methylphenyl)methanone
CID 152601566
2-[1-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-2-yl]acetic acid
CID 66191336
2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 136586050

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 174197526) is 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is C=C(C)c1ccc(OCC2CCCCN2Cc2cc(C)on2)cc1CC.
What is the InChIKey of 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is WMBIOUPCLFZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-5-18-13-21(9-10-22(18)16(2)3)25-15-20-8-6-7-11-24(20)14-19-12-17(4)26-23-19/h9-10,12-13,20H,2,5-8,11,14-15H2,1,3-4H3.
What are the key properties of 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 354.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-ethyl-4-prop-1-en-2-ylphenoxy)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 174197526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).