(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide

C18H17N2O2- — CID 162403039

IUPAC(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide
SMILESCOC(=O)CCC(C#N)([N-]c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1
InChIKeyIRROZKXFXIKTNR-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.06
Rot. Bonds6

About (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide

(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide (PubChem CID 162403039) has the molecular formula C18H17N2O2- and a molecular weight of 293.35 g/mol. Its IUPAC name is (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide.

Molecular Properties

Compound Name(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide
PubChem CID162403039
Molecular FormulaC18H17N2O2-
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide
SMILESCOC(=O)CCC(C#N)([N-]c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1
InChIKeyIRROZKXFXIKTNR-UHFFFAOYSA-N
XLogP4.06
TPSA64.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide?
The IUPAC name of (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide (CID 162403039) is (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide.
What is the SMILES notation for (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide?
The canonical SMILES for (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide is COC(=O)CCC(C#N)([N-]c1ccccc1)c1ccccc1.
What is the InChIKey of (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide?
The InChIKey is IRROZKXFXIKTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O2/c1-22-17(21)12-13-18(14-19,15-8-4-2-5-9-15)20-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1.
What are the key properties of (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide?
(1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide has a molecular weight of 293.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide is sourced from PubChem (CID 162403039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).