3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine

C25H26ClN3O3 — CID 142715827

IUPAC3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)nc4)cc3o2)cc1
InChIInChI=1S/C25H26ClN3O3/c1-3-29(4-2)14-5-15-30-19-8-6-18(7-9-19)25-28-22-12-10-20(16-23(22)32-25)31-21-11-13-24(26)27-17-21/h6-13,16-17H,3-5,14-15H2,1-2H3
InChIKeyOQMBSZUDUIFCOE-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.45
Rot. Bonds10

About 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 142715827) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID142715827
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)nc4)cc3o2)cc1
InChIInChI=1S/C25H26ClN3O3/c1-3-29(4-2)14-5-15-30-19-8-6-18(7-9-19)25-28-22-12-10-20(16-23(22)32-25)31-21-11-13-24(26)27-17-21/h6-13,16-17H,3-5,14-15H2,1-2H3
InChIKeyOQMBSZUDUIFCOE-UHFFFAOYSA-N
XLogP6.45
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine with MolForge

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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-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine
CID 142715882
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
CID 72946936
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
[4-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715991
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
CID 70897183

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 142715827) is 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)nc4)cc3o2)cc1.
What is the InChIKey of 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is OQMBSZUDUIFCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-3-29(4-2)14-5-15-30-19-8-6-18(7-9-19)25-28-22-12-10-20(16-23(22)32-25)31-21-11-13-24(26)27-17-21/h6-13,16-17H,3-5,14-15H2,1-2H3.
What are the key properties of 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 451.95 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142715827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).