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

C21H20ClN3O4 — CID 2014270

IUPAC2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(COc3cccc(Cl)c3)nc2C#N)cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-26-18-7-6-14(10-19(18)27-2)8-9-24-21-17(12-23)25-20(29-21)13-28-16-5-3-4-15(22)11-16/h3-7,10-11,24H,8-9,13H2,1-2H3
InChIKeyDFDNVOMTJRQFAJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.45
Rot. Bonds9

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

2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 2014270) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
PubChem CID2014270
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CCNc2oc(COc3cccc(Cl)c3)nc2C#N)cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-26-18-7-6-14(10-19(18)27-2)8-9-24-21-17(12-23)25-20(29-21)13-28-16-5-3-4-15(22)11-16/h3-7,10-11,24H,8-9,13H2,1-2H3
InChIKeyDFDNVOMTJRQFAJ-UHFFFAOYSA-N
XLogP4.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1051413
2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
CID 18822834
3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium
CID 2016763
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 18822760
2-(phenoxymethyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 3845513
2-[(3-chlorophenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 3916194
2-[(3-chlorophenoxy)methyl]-5-[[(2S)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
CID 942408
5-(ethylamino)-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080237
2-[(2,4-dichlorophenoxy)methyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822806
5-[2-(4-methoxyphenyl)ethylamino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 17012929
5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
CID 829684
5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080245

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile (CID 2014270) is 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(CCNc2oc(COc3cccc(Cl)c3)nc2C#N)cc1OC.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is DFDNVOMTJRQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-26-18-7-6-14(10-19(18)27-2)8-9-24-21-17(12-23)25-20(29-21)13-28-16-5-3-4-15(22)11-16/h3-7,10-11,24H,8-9,13H2,1-2H3.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?
2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 413.86 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2014270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).