5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

C21H22N4O2 — CID 663569

IUPAC5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCN(C)CCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N
InChIInChI=1S/C21H22N4O2/c1-25(2)13-12-23-21-19(14-22)24-20(27-21)15-26-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,23H,12-13,15H2,1-2H3
InChIKeyDSWJVWIYKYYRPS-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.77
Rot. Bonds8

About 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 663569) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID663569
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCN(C)CCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N
InChIInChI=1S/C21H22N4O2/c1-25(2)13-12-23-21-19(14-22)24-20(27-21)15-26-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,23H,12-13,15H2,1-2H3
InChIKeyDSWJVWIYKYYRPS-UHFFFAOYSA-N
XLogP3.77
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 663569) is 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is CN(C)CCNc1oc(COc2ccc(-c3ccccc3)cc2)nc1C#N.
What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is DSWJVWIYKYYRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25(2)13-12-23-21-19(14-22)24-20(27-21)15-26-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,23H,12-13,15H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 362.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylamino]-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).