2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol

C29H27N3O3 — CID 129137936

IUPAC2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCc3ccccn3)cc2o1
InChIInChI=1S/C29H27N3O3/c1-20-24(21-8-3-2-4-9-21)11-7-12-25(20)29-32-26-16-22(18-30-14-15-33)27(17-28(26)35-29)34-19-23-10-5-6-13-31-23/h2-13,16-17,30,33H,14-15,18-19H2,1H3
InChIKeyGEHNLXIJMMXQRC-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.53
Rot. Bonds9

About 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol

2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 129137936) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol
PubChem CID129137936
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCc3ccccn3)cc2o1
InChIInChI=1S/C29H27N3O3/c1-20-24(21-8-3-2-4-9-21)11-7-12-25(20)29-32-26-16-22(18-30-14-15-33)27(17-28(26)35-29)34-19-23-10-5-6-13-31-23/h2-13,16-17,30,33H,14-15,18-19H2,1H3
InChIKeyGEHNLXIJMMXQRC-UHFFFAOYSA-N
XLogP5.53
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol with MolForge

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Related Compounds

N-[1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethyl]acetamide
CID 130472810
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]pyridine-3-carboxamide
CID 6472613
6-(3-Piperidin-1-ylpropoxy)-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
CID 45137909
6-(6-Methoxy-2-methyl-1,3-benzoxazol-7-yl)-1-[(3-phenylphenyl)methyl]piperidin-2-one
CID 69082926
US11572366, Example 32
CID 129137926
US11572366, Example 36
CID 129137929
US11572366, Example 26
CID 129137933
US11572366, Example 12
CID 129137940
US11572366, Example 27
CID 129137952
US11572366, Example 14
CID 129137953
US11572366, Example 28
CID 129137963
2-[[2-(2-Methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
CID 129137991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol (CID 129137936) is 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCc3ccccn3)cc2o1.
What is the InChIKey of 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol?
The InChIKey is GEHNLXIJMMXQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-20-24(21-8-3-2-4-9-21)11-7-12-25(20)29-32-26-16-22(18-30-14-15-33)27(17-28(26)35-29)34-19-23-10-5-6-13-31-23/h2-13,16-17,30,33H,14-15,18-19H2,1H3.
What are the key properties of 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol?
2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol has a molecular weight of 465.55 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-3-phenylphenyl)-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 129137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).