3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea

C23H26N4O3 — CID 86886383

IUPAC3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea
SMILESCCc1noc(CN(C)C(=O)NCc2ccc(-c3ccc4c(c3)CCCO4)cc2)n1
InChIInChI=1S/C23H26N4O3/c1-3-21-25-22(30-26-21)15-27(2)23(28)24-14-16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-29-20/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,28)
InChIKeyAQGQJDRTGQEBQR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.97
Rot. Bonds6

About 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea

3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea (PubChem CID 86886383) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea
PubChem CID86886383
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea
SMILESCCc1noc(CN(C)C(=O)NCc2ccc(-c3ccc4c(c3)CCCO4)cc2)n1
InChIInChI=1S/C23H26N4O3/c1-3-21-25-22(30-26-21)15-27(2)23(28)24-14-16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-29-20/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,28)
InChIKeyAQGQJDRTGQEBQR-UHFFFAOYSA-N
XLogP3.97
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea?
The IUPAC name of 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea (CID 86886383) is 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea is CCc1noc(CN(C)C(=O)NCc2ccc(-c3ccc4c(c3)CCCO4)cc2)n1.
What is the InChIKey of 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea?
The InChIKey is AQGQJDRTGQEBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-21-25-22(30-26-21)15-27(2)23(28)24-14-16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-29-20/h6-11,13H,3-5,12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea?
3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea has a molecular weight of 406.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea is sourced from PubChem (CID 86886383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).