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'}

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

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

Launch Full Analysis

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).