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

C21H21N3O4 — CID 664338

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
InChIInChI=1S/C21H21N3O4/c1-25-17-7-5-4-6-15(17)20-24-16(13-22)21(28-20)23-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12,23H,10-11H2,1-3H3
InChIKeyMPQIVGCVRAAFCJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.89
Rot. Bonds8

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

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 664338) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID664338
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
InChIInChI=1S/C21H21N3O4/c1-25-17-7-5-4-6-15(17)20-24-16(13-22)21(28-20)23-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12,23H,10-11H2,1-3H3
InChIKeyMPQIVGCVRAAFCJ-UHFFFAOYSA-N
XLogP3.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 664338) is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is MPQIVGCVRAAFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-25-17-7-5-4-6-15(17)20-24-16(13-22)21(28-20)23-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12,23H,10-11H2,1-3H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 379.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).