1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea

C20H30N4O — CID 18411903

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CCc2ccccc2)C1)NC1CN2CCC1CC2
InChIInChI=1S/C20H30N4O/c25-20(22-19-15-24-11-7-17(19)8-12-24)21-18-9-13-23(14-18)10-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H2,21,22,25)
InChIKeyOLHSZLWOQZUHBJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.70
Rot. Bonds5

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea (PubChem CID 18411903) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea
PubChem CID18411903
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CCc2ccccc2)C1)NC1CN2CCC1CC2
InChIInChI=1S/C20H30N4O/c25-20(22-19-15-24-11-7-17(19)8-12-24)21-18-9-13-23(14-18)10-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H2,21,22,25)
InChIKeyOLHSZLWOQZUHBJ-UHFFFAOYSA-N
XLogP1.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea (CID 18411903) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea is O=C(NC1CCN(CCc2ccccc2)C1)NC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea?
The InChIKey is OLHSZLWOQZUHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c25-20(22-19-15-24-11-7-17(19)8-12-24)21-18-9-13-23(14-18)10-6-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H2,21,22,25).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea has a molecular weight of 342.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[1-(2-phenylethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 18411903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).