1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea

C16H21N3O2 — CID 75432516

IUPAC1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea
SMILESCC1(NC(=O)NCCOc2ccc(CC#N)cc2)CCC1
InChIInChI=1S/C16H21N3O2/c1-16(8-2-9-16)19-15(20)18-11-12-21-14-5-3-13(4-6-14)7-10-17/h3-6H,2,7-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyNRKZIWBCLUWVSX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea

1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea (PubChem CID 75432516) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea.

Molecular Properties

Compound Name1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea
PubChem CID75432516
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea
SMILESCC1(NC(=O)NCCOc2ccc(CC#N)cc2)CCC1
InChIInChI=1S/C16H21N3O2/c1-16(8-2-9-16)19-15(20)18-11-12-21-14-5-3-13(4-6-14)7-10-17/h3-6H,2,7-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyNRKZIWBCLUWVSX-UHFFFAOYSA-N
XLogP2.37
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea?
The IUPAC name of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea (CID 75432516) is 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea.
What is the SMILES notation for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea?
The canonical SMILES for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea is CC1(NC(=O)NCCOc2ccc(CC#N)cc2)CCC1.
What is the InChIKey of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea?
The InChIKey is NRKZIWBCLUWVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(8-2-9-16)19-15(20)18-11-12-21-14-5-3-13(4-6-14)7-10-17/h3-6H,2,7-9,11-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea?
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea has a molecular weight of 287.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-(1-methylcyclobutyl)urea is sourced from PubChem (CID 75432516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).