2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile

C23H25ClN4O2 — CID 46299786

IUPAC2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)C(CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1
InChIInChI=1S/C23H25ClN4O2/c1-3-28(4-2)21(17-8-6-5-7-9-17)15-26-23-20(14-25)27-22(30-23)16-29-19-12-10-18(24)11-13-19/h5-13,21,26H,3-4,15-16H2,1-2H3
InChIKeyDOXGJXVQJDHPBS-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.27
Rot. Bonds10

About 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile

2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile (PubChem CID 46299786) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
PubChem CID46299786
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
SMILESCCN(CC)C(CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1
InChIInChI=1S/C23H25ClN4O2/c1-3-28(4-2)21(17-8-6-5-7-9-17)15-26-23-20(14-25)27-22(30-23)16-29-19-12-10-18(24)11-13-19/h5-13,21,26H,3-4,15-16H2,1-2H3
InChIKeyDOXGJXVQJDHPBS-UHFFFAOYSA-N
XLogP5.27
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299768
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699336
2-[(4-chlorophenoxy)methyl]-5-[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46300073
2-[(4-chlorophenoxy)methyl]-5-[[(2S)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699251
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699252
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180
2-[(4-methoxyphenoxy)methyl]-5-[[(1S)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 713854
2-[(4-chlorophenoxy)methyl]-5-[[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699289
5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080245
5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 3152479
2-(phenoxymethyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 3845513

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile (CID 46299786) is 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile is CCN(CC)C(CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is DOXGJXVQJDHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-28(4-2)21(17-8-6-5-7-9-17)15-26-23-20(14-25)27-22(30-23)16-29-19-12-10-18(24)11-13-19/h5-13,21,26H,3-4,15-16H2,1-2H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile?
2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 424.93 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46299786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).