1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol

C23H29N3O4 — CID 4303952

IUPAC1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
SMILESCc1noc(COc2ccccc2OCC(O)CN(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3
InChIKeyGYHQROWBQCPTKR-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.61
Rot. Bonds11

About 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol

1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol (PubChem CID 4303952) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
PubChem CID4303952
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
SMILESCc1noc(COc2ccccc2OCC(O)CN(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3
InChIKeyGYHQROWBQCPTKR-UHFFFAOYSA-N
XLogP3.61
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol (CID 4303952) is 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol is Cc1noc(COc2ccccc2OCC(O)CN(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
The InChIKey is GYHQROWBQCPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(2)26(13-19-9-5-4-6-10-19)14-20(27)15-28-21-11-7-8-12-22(21)29-16-23-24-18(3)25-30-23/h4-12,17,20,27H,13-16H2,1-3H3.
What are the key properties of 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol?
1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 4303952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).