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

C26H27ClN2O3 — CID 72946731

IUPAC3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-29(4-2)16-5-17-30-21-10-6-19(7-11-21)26-28-24-15-14-23(18-25(24)32-26)31-22-12-8-20(27)9-13-22/h6-15,18H,3-5,16-17H2,1-2H3
InChIKeyHFAHRYYBABTMJS-UHFFFAOYSA-N
MW450.97 g/mol
LogP7.05
Rot. Bonds10

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

3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 72946731) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID72946731
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-29(4-2)16-5-17-30-21-10-6-19(7-11-21)26-28-24-15-14-23(18-25(24)32-26)31-22-12-8-20(27)9-13-22/h6-15,18H,3-5,16-17H2,1-2H3
InChIKeyHFAHRYYBABTMJS-UHFFFAOYSA-N
XLogP7.05
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
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
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
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
CID 72946936
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
6-(4-chlorophenoxy)-2-(4-piperidin-4-yloxyphenyl)-1,3-benzoxazole
CID 122182660
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 72946731) is 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is HFAHRYYBABTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-3-29(4-2)16-5-17-30-21-10-6-19(7-11-21)26-28-24-15-14-23(18-25(24)32-26)31-22-12-8-20(27)9-13-22/h6-15,18H,3-5,16-17H2,1-2H3.
What are the key properties of 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 450.97 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 72946731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).