1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol

C25H28N4O3 — CID 45229981

IUPAC1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc3nonc3c2)cc1
InChIInChI=1S/C25H28N4O3/c1-29(16-20-5-3-2-4-6-20)17-22(30)18-31-23-10-7-19(8-11-23)14-26-15-21-9-12-24-25(13-21)28-32-27-24/h2-13,22,26,30H,14-18H2,1H3
InChIKeyZKUWFFLABLZCLH-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.38
Rot. Bonds11

About 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol

1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol (PubChem CID 45229981) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol
PubChem CID45229981
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol
SMILESCN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc3nonc3c2)cc1
InChIInChI=1S/C25H28N4O3/c1-29(16-20-5-3-2-4-6-20)17-22(30)18-31-23-10-7-19(8-11-23)14-26-15-21-9-12-24-25(13-21)28-32-27-24/h2-13,22,26,30H,14-18H2,1H3
InChIKeyZKUWFFLABLZCLH-UHFFFAOYSA-N
XLogP3.38
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol (CID 45229981) is 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol is CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2ccc3nonc3c2)cc1.
What is the InChIKey of 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol?
The InChIKey is ZKUWFFLABLZCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-29(16-20-5-3-2-4-6-20)17-22(30)18-31-23-10-7-19(8-11-23)14-26-15-21-9-12-24-25(13-21)28-32-27-24/h2-13,22,26,30H,14-18H2,1H3.
What are the key properties of 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol?
1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol has a molecular weight of 432.52 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,1,3-benzoxadiazol-5-ylmethylamino)methyl]phenoxy]-3-[benzyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 45229981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).