2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride

C21H25ClN2O2 — CID 5351338

IUPAC2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C/c1noc2ccccc12.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19;/h5-14H,3-4,15-16H2,1-2H3;1H/b14-13+;
InChIKeyYTWAOZUBPSXNBP-IERUDJENSA-N
MW372.90 g/mol
LogP5.14
Rot. Bonds8

About 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride

2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride (PubChem CID 5351338) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride
PubChem CID5351338
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1ccccc1/C=C/c1noc2ccccc12.Cl
InChIInChI=1S/C21H24N2O2.ClH/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19;/h5-14H,3-4,15-16H2,1-2H3;1H/b14-13+;
InChIKeyYTWAOZUBPSXNBP-IERUDJENSA-N
XLogP5.14
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride (CID 5351338) is 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride is CCN(CC)CCOc1ccccc1/C=C/c1noc2ccccc12.Cl.
What is the InChIKey of 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride?
The InChIKey is YTWAOZUBPSXNBP-IERUDJENSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19;/h5-14H,3-4,15-16H2,1-2H3;1H/b14-13+;.
What are the key properties of 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride?
2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1,2-benzoxazol-3-yl)ethenyl]phenoxy]-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 5351338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).