3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium

C16H20ClN4O2+ — CID 2016763

IUPAC3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNc1oc(COc2cccc(Cl)c2)nc1C#N
InChIInChI=1S/C16H19ClN4O2/c1-21(2)8-4-7-19-16-14(10-18)20-15(23-16)11-22-13-6-3-5-12(17)9-13/h3,5-6,9,19H,4,7-8,11H2,1-2H3/p+1
InChIKeyZIASWKFZVGUFRU-UHFFFAOYSA-O
MW335.82 g/mol
LogP1.73
Rot. Bonds8

About 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium

3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium (PubChem CID 2016763) has the molecular formula C16H20ClN4O2+ and a molecular weight of 335.82 g/mol. Its IUPAC name is 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium
PubChem CID2016763
Molecular FormulaC16H20ClN4O2+
Molecular Weight335.82 g/mol
Exact Mass335.13
IUPAC Name3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNc1oc(COc2cccc(Cl)c2)nc1C#N
InChIInChI=1S/C16H19ClN4O2/c1-21(2)8-4-7-19-16-14(10-18)20-15(23-16)11-22-13-6-3-5-12(17)9-13/h3,5-6,9,19H,4,7-8,11H2,1-2H3/p+1
InChIKeyZIASWKFZVGUFRU-UHFFFAOYSA-O
XLogP1.73
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
CID 18822834
2-[(3-chlorophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 2014270
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
2-(phenoxymethyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 3845513
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
2-[(2,4-dichlorophenoxy)methyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 939638
5-(ethylamino)-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 3152479
2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299786
2-[(2,4-dichlorophenoxy)methyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822806
5-(3-morpholin-4-ylpropylamino)-2-[(4-phenylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 664721

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium (CID 2016763) is 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium is C[NH+](C)CCCNc1oc(COc2cccc(Cl)c2)nc1C#N.
What is the InChIKey of 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium?
The InChIKey is ZIASWKFZVGUFRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN4O2/c1-21(2)8-4-7-19-16-14(10-18)20-15(23-16)11-22-13-6-3-5-12(17)9-13/h3,5-6,9,19H,4,7-8,11H2,1-2H3/p+1.
What are the key properties of 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium?
3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium has a molecular weight of 335.82 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-chlorophenoxy)methyl]-4-cyano-1,3-oxazol-5-yl]amino]propyl-dimethylazanium is sourced from PubChem (CID 2016763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).