N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine

C21H22N4O2 — CID 135387521

IUPACN-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(CNC3COC3)cc2)on1
InChIInChI=1S/C21H22N4O2/c1-2-21-22-9-10-25(21)13-18-11-20(27-24-18)8-7-16-3-5-17(6-4-16)12-23-19-14-26-15-19/h3-6,9-11,19,23H,2,12-15H2,1H3
InChIKeyYDAIGBHSUKWIRT-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.37
Rot. Bonds6

About N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine

N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine (PubChem CID 135387521) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
PubChem CID135387521
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(CNC3COC3)cc2)on1
InChIInChI=1S/C21H22N4O2/c1-2-21-22-9-10-25(21)13-18-11-20(27-24-18)8-7-16-3-5-17(6-4-16)12-23-19-14-26-15-19/h3-6,9-11,19,23H,2,12-15H2,1H3
InChIKeyYDAIGBHSUKWIRT-UHFFFAOYSA-N
XLogP2.37
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]morpholine
CID 135386775
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
CID 142479289
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
CID 142479570
azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
CID 142479488
3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
CID 142479319
3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
CID 142479455
2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol
CID 142479646
4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
CID 142479801
[4-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methanol
CID 174239497
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411
ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine
CID 142479649
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine?
The IUPAC name of N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine (CID 135387521) is N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine.
What is the SMILES notation for N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine?
The canonical SMILES for N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine is CCc1nccn1Cc1cc(C#Cc2ccc(CNC3COC3)cc2)on1.
What is the InChIKey of N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine?
The InChIKey is YDAIGBHSUKWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-21-22-9-10-25(21)13-18-11-20(27-24-18)8-7-16-3-5-17(6-4-16)12-23-19-14-26-15-19/h3-6,9-11,19,23H,2,12-15H2,1H3.
What are the key properties of N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine?
N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine has a molecular weight of 362.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine is sourced from PubChem (CID 135387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).