1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea

C17H17N3O3 — CID 5326979

IUPAC1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea
SMILESCN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
InChIKeyGVMUNGGWXRKCEU-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea

1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea (PubChem CID 5326979) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea.

Molecular Properties

Compound Name1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea
PubChem CID5326979
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea
SMILESCN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIInChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
InChIKeyGVMUNGGWXRKCEU-UHFFFAOYSA-N
XLogP2.63
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea?
The IUPAC name of 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea (CID 5326979) is 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea.
What is the SMILES notation for 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea?
The canonical SMILES for 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea is CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO.
What is the InChIKey of 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea?
The InChIKey is GVMUNGGWXRKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21).
What are the key properties of 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea?
1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea has a molecular weight of 311.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methylurea is sourced from PubChem (CID 5326979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).