3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

C17H22ClN5O3 — CID 72884425

IUPAC3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCN(Cc1noc(C)n1)C(=O)Nc1cc(N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-3-22(11-16-19-12(2)26-21-16)17(24)20-15-10-13(4-5-14(15)18)23-6-8-25-9-7-23/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24)
InChIKeyMUBKNFKJIFKLEI-UHFFFAOYSA-N
MW379.85 g/mol
LogP2.92
Rot. Bonds5

About 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 72884425) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID72884425
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCN(Cc1noc(C)n1)C(=O)Nc1cc(N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3/c1-3-22(11-16-19-12(2)26-21-16)17(24)20-15-10-13(4-5-14(15)18)23-6-8-25-9-7-23/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24)
InChIKeyMUBKNFKJIFKLEI-UHFFFAOYSA-N
XLogP2.92
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 72884425) is 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is CCN(Cc1noc(C)n1)C(=O)Nc1cc(N2CCOCC2)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is MUBKNFKJIFKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-3-22(11-16-19-12(2)26-21-16)17(24)20-15-10-13(4-5-14(15)18)23-6-8-25-9-7-23/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24).
What are the key properties of 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 379.85 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 72884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).