2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine

C22H26N2O3 — CID 67302482

IUPAC2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
SMILESc1ccc2oc(Oc3ccc(OCCNCC4CCCCC4)cc3)nc2c1
InChIInChI=1S/C22H26N2O3/c1-2-6-17(7-3-1)16-23-14-15-25-18-10-12-19(13-11-18)26-22-24-20-8-4-5-9-21(20)27-22/h4-5,8-13,17,23H,1-3,6-7,14-16H2
InChIKeyHKAZZIWLLCYIFY-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.17
Rot. Bonds8

About 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine

2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine (PubChem CID 67302482) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
PubChem CID67302482
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
SMILESc1ccc2oc(Oc3ccc(OCCNCC4CCCCC4)cc3)nc2c1
InChIInChI=1S/C22H26N2O3/c1-2-6-17(7-3-1)16-23-14-15-25-18-10-12-19(13-11-18)26-22-24-20-8-4-5-9-21(20)27-22/h4-5,8-13,17,23H,1-3,6-7,14-16H2
InChIKeyHKAZZIWLLCYIFY-UHFFFAOYSA-N
XLogP5.17
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
4-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-2-cyclopropylbutan-1-amine
CID 91530142
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
CID 91454785
1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
CID 91571170
N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
CID 91049674
N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzoxazole
CID 11393104
2-[4-(1,3-benzoxazol-2-yloxy)phenyl]acetic acid
CID 61395477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine (CID 67302482) is 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine is c1ccc2oc(Oc3ccc(OCCNCC4CCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The InChIKey is HKAZZIWLLCYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-6-17(7-3-1)16-23-14-15-25-18-10-12-19(13-11-18)26-22-24-20-8-4-5-9-21(20)27-22/h4-5,8-13,17,23H,1-3,6-7,14-16H2.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine?
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine has a molecular weight of 366.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine is sourced from PubChem (CID 67302482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).