1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C17H22N4O2 — CID 84585476

IUPAC1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)NCc1ccon1
InChIInChI=1S/C17H22N4O2/c22-17(19-12-16-7-10-23-20-16)18-11-14-3-5-15(6-4-14)13-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11-13H2,(H2,18,19,22)
InChIKeyPPYORCRBHPSOHT-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.27
Rot. Bonds6

About 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 84585476) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID84585476
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)NCc1ccon1
InChIInChI=1S/C17H22N4O2/c22-17(19-12-16-7-10-23-20-16)18-11-14-3-5-15(6-4-14)13-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11-13H2,(H2,18,19,22)
InChIKeyPPYORCRBHPSOHT-UHFFFAOYSA-N
XLogP2.27
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 84585476) is 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(CN2CCCC2)cc1)NCc1ccon1.
What is the InChIKey of 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is PPYORCRBHPSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-17(19-12-16-7-10-23-20-16)18-11-14-3-5-15(6-4-14)13-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11-13H2,(H2,18,19,22).
What are the key properties of 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 314.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-ylmethyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 84585476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).