1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea

C17H21N3O2 — CID 95337146

IUPAC1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC[C@H](CNC(=O)NCc1cccnc1)Oc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-2-15(22-16-8-4-3-5-9-16)13-20-17(21)19-12-14-7-6-10-18-11-14/h3-11,15H,2,12-13H2,1H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyLGCJLODBSDPRGD-OAHLLOKOSA-N
MW299.37 g/mol
LogP2.74
Rot. Bonds7

About 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea

1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 95337146) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID95337146
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC[C@H](CNC(=O)NCc1cccnc1)Oc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-2-15(22-16-8-4-3-5-9-16)13-20-17(21)19-12-14-7-6-10-18-11-14/h3-11,15H,2,12-13H2,1H3,(H2,19,20,21)/t15-/m1/s1
InChIKeyLGCJLODBSDPRGD-OAHLLOKOSA-N
XLogP2.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea (CID 95337146) is 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea is CC[C@H](CNC(=O)NCc1cccnc1)Oc1ccccc1.
What is the InChIKey of 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LGCJLODBSDPRGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-15(22-16-8-4-3-5-9-16)13-20-17(21)19-12-14-7-6-10-18-11-14/h3-11,15H,2,12-13H2,1H3,(H2,19,20,21)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea?
1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 299.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 95337146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).