2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine

C23H24N4O — CID 167811038

IUPAC2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine
SMILESCC(C)c1nc2cc(CCNCc3ccc(-c4ccccn4)nc3)ccc2o1
InChIInChI=1S/C23H24N4O/c1-16(2)23-27-21-13-17(7-9-22(21)28-23)10-12-24-14-18-6-8-20(26-15-18)19-5-3-4-11-25-19/h3-9,11,13,15-16,24H,10,12,14H2,1-2H3
InChIKeyUTXPEMMNYRETCO-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.74
Rot. Bonds7

About 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine

2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine (PubChem CID 167811038) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine
PubChem CID167811038
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine
SMILESCC(C)c1nc2cc(CCNCc3ccc(-c4ccccn4)nc3)ccc2o1
InChIInChI=1S/C23H24N4O/c1-16(2)23-27-21-13-17(7-9-22(21)28-23)10-12-24-14-18-6-8-20(26-15-18)19-5-3-4-11-25-19/h3-9,11,13,15-16,24H,10,12,14H2,1-2H3
InChIKeyUTXPEMMNYRETCO-UHFFFAOYSA-N
XLogP4.74
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine?
The IUPAC name of 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine (CID 167811038) is 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine?
The canonical SMILES for 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine is CC(C)c1nc2cc(CCNCc3ccc(-c4ccccn4)nc3)ccc2o1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine?
The InChIKey is UTXPEMMNYRETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-16(2)23-27-21-13-17(7-9-22(21)28-23)10-12-24-14-18-6-8-20(26-15-18)19-5-3-4-11-25-19/h3-9,11,13,15-16,24H,10,12,14H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine?
2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine has a molecular weight of 372.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-benzoxazol-5-yl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 167811038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).