3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea

C17H18N4O2 — CID 71867866

IUPAC3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
SMILESCN(Cc1ccccn1)C(=O)NCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H18N4O2/c1-21(13-15-4-2-3-9-19-15)17(22)20-10-11-23-16-7-5-14(12-18)6-8-16/h2-9H,10-11,13H2,1H3,(H,20,22)
InChIKeyQUODQGBQNMIDFR-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea

3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea (PubChem CID 71867866) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
PubChem CID71867866
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
SMILESCN(Cc1ccccn1)C(=O)NCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H18N4O2/c1-21(13-15-4-2-3-9-19-15)17(22)20-10-11-23-16-7-5-14(12-18)6-8-16/h2-9H,10-11,13H2,1H3,(H,20,22)
InChIKeyQUODQGBQNMIDFR-UHFFFAOYSA-N
XLogP2.17
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea (CID 71867866) is 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea is CN(Cc1ccccn1)C(=O)NCCOc1ccc(C#N)cc1.
What is the InChIKey of 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea?
The InChIKey is QUODQGBQNMIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-21(13-15-4-2-3-9-19-15)17(22)20-10-11-23-16-7-5-14(12-18)6-8-16/h2-9H,10-11,13H2,1H3,(H,20,22).
What are the key properties of 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea?
3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea has a molecular weight of 310.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenoxy)ethyl]-1-methyl-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 71867866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).