N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride

C23H27ClN2O2 — CID 6448525

IUPACN,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C/c1cc(-c2ccccc2)no1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-3-25(4-2)16-17-26-23-13-9-8-12-20(23)14-15-21-18-22(24-27-21)19-10-6-5-7-11-19;/h5-15,18H,3-4,16-17H2,1-2H3;1H/b15-14+;
InChIKeyDDYHMPTVZXTSNE-WPDLWGESSA-N
MW398.93 g/mol
LogP5.65
Rot. Bonds9

About N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride

N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride (PubChem CID 6448525) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride
PubChem CID6448525
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC NameN,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C/c1cc(-c2ccccc2)no1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-3-25(4-2)16-17-26-23-13-9-8-12-20(23)14-15-21-18-22(24-27-21)19-10-6-5-7-11-19;/h5-15,18H,3-4,16-17H2,1-2H3;1H/b15-14+;
InChIKeyDDYHMPTVZXTSNE-WPDLWGESSA-N
XLogP5.65
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride (CID 6448525) is N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride is CCN(CC)CCOc1ccccc1/C=C/c1cc(-c2ccccc2)no1.Cl.
What is the InChIKey of N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride?
The InChIKey is DDYHMPTVZXTSNE-WPDLWGESSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH/c1-3-25(4-2)16-17-26-23-13-9-8-12-20(23)14-15-21-18-22(24-27-21)19-10-6-5-7-11-19;/h5-15,18H,3-4,16-17H2,1-2H3;1H/b15-14+;.
What are the key properties of N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride?
N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[(E)-2-(3-phenyl-1,2-oxazol-5-yl)ethenyl]phenoxy]ethanamine;hydrochloride is sourced from PubChem (CID 6448525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).