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

C18H33N5O2 — CID 122570318

IUPAC1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCC(C)Cc1noc(C(C)NC(=O)N(C)CCN2CCCCCC2)n1
InChIInChI=1S/C18H33N5O2/c1-14(2)13-16-20-17(25-21-16)15(3)19-18(24)22(4)11-12-23-9-7-5-6-8-10-23/h14-15H,5-13H2,1-4H3,(H,19,24)
InChIKeyHCEWOCYFNQIRCX-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.85
Rot. Bonds7

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

1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea (PubChem CID 122570318) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
PubChem CID122570318
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCC(C)Cc1noc(C(C)NC(=O)N(C)CCN2CCCCCC2)n1
InChIInChI=1S/C18H33N5O2/c1-14(2)13-16-20-17(25-21-16)15(3)19-18(24)22(4)11-12-23-9-7-5-6-8-10-23/h14-15H,5-13H2,1-4H3,(H,19,24)
InChIKeyHCEWOCYFNQIRCX-UHFFFAOYSA-N
XLogP2.85
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea (CID 122570318) is 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea is CC(C)Cc1noc(C(C)NC(=O)N(C)CCN2CCCCCC2)n1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The InChIKey is HCEWOCYFNQIRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-14(2)13-16-20-17(25-21-16)15(3)19-18(24)22(4)11-12-23-9-7-5-6-8-10-23/h14-15H,5-13H2,1-4H3,(H,19,24).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea?
1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea has a molecular weight of 351.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]urea is sourced from PubChem (CID 122570318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).