3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium

C18H25N4O2+ — CID 2014794

IUPAC3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1oc(-c2ccccc2OC)nc1C#N
InChIInChI=1S/C18H24N4O2/c1-4-22(5-2)12-8-11-20-18-15(13-19)21-17(24-18)14-9-6-7-10-16(14)23-3/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyKDLYKLCQEHBSOJ-UHFFFAOYSA-O
MW329.42 g/mol
LogP1.95
Rot. Bonds9

About 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium

3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium (PubChem CID 2014794) has the molecular formula C18H25N4O2+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium
PubChem CID2014794
Molecular FormulaC18H25N4O2+
Molecular Weight329.42 g/mol
Exact Mass329.20
IUPAC Name3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1oc(-c2ccccc2OC)nc1C#N
InChIInChI=1S/C18H24N4O2/c1-4-22(5-2)12-8-11-20-18-15(13-19)21-17(24-18)14-9-6-7-10-16(14)23-3/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3/p+1
InChIKeyKDLYKLCQEHBSOJ-UHFFFAOYSA-O
XLogP1.95
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.95
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-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 7587606
2-(2-chlorophenyl)-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 2192066
5-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 942043
5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200309
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-(ethylamino)-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1080237
2-(2-methoxyphenyl)-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828377
2-[[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]amino]ethyl-dimethylazanium
CID 7562126
5-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 34924769
2-tert-butyl-5-[[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35043823
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 1051413
5-[2-(azetidin-3-yl)ethylamino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 121402466

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium?
The IUPAC name of 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium (CID 2014794) is 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium.
What is the SMILES notation for 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium?
The canonical SMILES for 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium is CC[NH+](CC)CCCNc1oc(-c2ccccc2OC)nc1C#N.
What is the InChIKey of 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium?
The InChIKey is KDLYKLCQEHBSOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O2/c1-4-22(5-2)12-8-11-20-18-15(13-19)21-17(24-18)14-9-6-7-10-16(14)23-3/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3/p+1.
What are the key properties of 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium?
3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium has a molecular weight of 329.42 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium is sourced from PubChem (CID 2014794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).