5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile

C22H23N3O5 — CID 1051413

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(COc3ccccc3OC)nc2C#N)cc1OC
InChIInChI=1S/C22H23N3O5/c1-26-17-6-4-5-7-19(17)29-14-21-25-16(13-23)22(30-21)24-11-10-15-8-9-18(27-2)20(12-15)28-3/h4-9,12,24H,10-11,14H2,1-3H3
InChIKeyAVTVSDPMEDXQQS-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.81
Rot. Bonds10

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

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 1051413) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID1051413
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(COc3ccccc3OC)nc2C#N)cc1OC
InChIInChI=1S/C22H23N3O5/c1-26-17-6-4-5-7-19(17)29-14-21-25-16(13-23)22(30-21)24-11-10-15-8-9-18(27-2)20(12-15)28-3/h4-9,12,24H,10-11,14H2,1-3H3
InChIKeyAVTVSDPMEDXQQS-UHFFFAOYSA-N
XLogP3.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile with MolForge

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Related Compounds

2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 2014270
5-(ethylamino)-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080237
2-(phenoxymethyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 3845513
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 18822760
2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 39868405
5-[2-(4-methoxyphenyl)ethylamino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 17012929
2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 976751
5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
CID 829684
2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
CID 18822834
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 155943204
2-(3-methoxyphenyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 73254074

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 1051413) is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile is COc1ccc(CCNc2oc(COc3ccccc3OC)nc2C#N)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AVTVSDPMEDXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-26-17-6-4-5-7-19(17)29-14-21-25-16(13-23)22(30-21)24-11-10-15-8-9-18(27-2)20(12-15)28-3/h4-9,12,24H,10-11,14H2,1-3H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 409.44 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 1051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).