2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol

C24H30N4O4 — CID 142479646

IUPAC2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCCN(CCO)CCO)cc2)on1
InChIInChI=1S/C24H30N4O4/c1-2-24-25-10-12-28(24)19-21-18-23(32-26-21)9-6-20-4-7-22(8-5-20)31-17-3-11-27(13-15-29)14-16-30/h4-5,7-8,10,12,18,29-30H,2-3,11,13-17,19H2,1H3
InChIKeyVJSDTGBNIWDPCM-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.94
Rot. Bonds12

About 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol

2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 142479646) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol
PubChem CID142479646
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCCN(CCO)CCO)cc2)on1
InChIInChI=1S/C24H30N4O4/c1-2-24-25-10-12-28(24)19-21-18-23(32-26-21)9-6-20-4-7-22(8-5-20)31-17-3-11-27(13-15-29)14-16-30/h4-5,7-8,10,12,18,29-30H,2-3,11,13-17,19H2,1H3
InChIKeyVJSDTGBNIWDPCM-UHFFFAOYSA-N
XLogP1.94
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
CID 142479319
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
CID 142479289
4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
CID 142479801
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
CID 142479570
4-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]morpholine
CID 135386775
azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
CID 142479488
3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
CID 142479455
N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
CID 135387521
[4-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methanol
CID 174239497
5-[6-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]naphthalen-2-yl]oxypentan-1-ol
CID 142479347
(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 162610156
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol (CID 142479646) is 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol is CCc1nccn1Cc1cc(C#Cc2ccc(OCCCN(CCO)CCO)cc2)on1.
What is the InChIKey of 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is VJSDTGBNIWDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-2-24-25-10-12-28(24)19-21-18-23(32-26-21)9-6-20-4-7-22(8-5-20)31-17-3-11-27(13-15-29)14-16-30/h4-5,7-8,10,12,18,29-30H,2-3,11,13-17,19H2,1H3.
What are the key properties of 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol?
2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 438.53 g/mol, XLogP of 1.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 142479646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).