3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea

C17H21N5O2 — CID 72870934

IUPAC3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCCc1noc(CN(CC)C(=O)Nc2ccc(C#N)cc2CC)n1
InChIInChI=1S/C17H21N5O2/c1-4-13-9-12(10-18)7-8-14(13)19-17(23)22(6-3)11-16-20-15(5-2)21-24-16/h7-9H,4-6,11H2,1-3H3,(H,19,23)
InChIKeyAZWQHWXAXFEYDY-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.12
Rot. Bonds6

About 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea

3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 72870934) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea
PubChem CID72870934
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCCc1noc(CN(CC)C(=O)Nc2ccc(C#N)cc2CC)n1
InChIInChI=1S/C17H21N5O2/c1-4-13-9-12(10-18)7-8-14(13)19-17(23)22(6-3)11-16-20-15(5-2)21-24-16/h7-9H,4-6,11H2,1-3H3,(H,19,23)
InChIKeyAZWQHWXAXFEYDY-UHFFFAOYSA-N
XLogP3.12
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The IUPAC name of 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 72870934) is 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea is CCc1noc(CN(CC)C(=O)Nc2ccc(C#N)cc2CC)n1.
What is the InChIKey of 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The InChIKey is AZWQHWXAXFEYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-4-13-9-12(10-18)7-8-14(13)19-17(23)22(6-3)11-16-20-15(5-2)21-24-16/h7-9H,4-6,11H2,1-3H3,(H,19,23).
What are the key properties of 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea?
3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 327.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-ethylphenyl)-1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 72870934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).