2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine

C25H25ClN2O2 — CID 142715882

IUPAC2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2nc3cc(Oc4ccc(Cl)cc4)ccc3o2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-3-28(4-2)16-15-18-5-7-19(8-6-18)25-27-23-17-22(13-14-24(23)30-25)29-21-11-9-20(26)10-12-21/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeySXYNKHZAVFWNCM-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.82
Rot. Bonds8

About 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine

2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine (PubChem CID 142715882) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine
PubChem CID142715882
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2nc3cc(Oc4ccc(Cl)cc4)ccc3o2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-3-28(4-2)16-15-18-5-7-19(8-6-18)25-27-23-17-22(13-14-24(23)30-25)29-21-11-9-20(26)10-12-21/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeySXYNKHZAVFWNCM-UHFFFAOYSA-N
XLogP6.82
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 142715827
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 21149529

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine (CID 142715882) is 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine is CCN(CC)CCc1ccc(-c2nc3cc(Oc4ccc(Cl)cc4)ccc3o2)cc1.
What is the InChIKey of 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine?
The InChIKey is SXYNKHZAVFWNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-3-28(4-2)16-15-18-5-7-19(8-6-18)25-27-23-17-22(13-14-24(23)30-25)29-21-11-9-20(26)10-12-21/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine?
2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine has a molecular weight of 420.94 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine is sourced from PubChem (CID 142715882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).