[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane

C18H26N2O3 — CID 143830955

IUPAC[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane
SMILESCC.CCC(C#N)(COC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H20N2O3.C2H6/c1-3-16(11-17,12-21-13(2)19)15(20)18-10-9-14-7-5-4-6-8-14;1-2/h4-8H,3,9-10,12H2,1-2H3,(H,18,20);1-2H3
InChIKeyBZMJPBNWJBRDJD-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.85
Rot. Bonds7

About [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane

[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane (PubChem CID 143830955) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane.

Molecular Properties

Compound Name[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane
PubChem CID143830955
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane
SMILESCC.CCC(C#N)(COC(C)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H20N2O3.C2H6/c1-3-16(11-17,12-21-13(2)19)15(20)18-10-9-14-7-5-4-6-8-14;1-2/h4-8H,3,9-10,12H2,1-2H3,(H,18,20);1-2H3
InChIKeyBZMJPBNWJBRDJD-UHFFFAOYSA-N
XLogP2.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-ethyl-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 107853084
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
2,2-diethyl-N'-(2-phenylethyl)propanediamide
CID 70140992
2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
2,2-diethyl-4-phenylbutanenitrile
CID 82138721
N-(2-phenylethyl)ethanethioamide
CID 58678856
benzyl acetate;molecular nitrogen
CID 174861862
2-phenylethyl acetate
CID 7654

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane?
The IUPAC name of [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane (CID 143830955) is [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane.
What is the SMILES notation for [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane?
The canonical SMILES for [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane is CC.CCC(C#N)(COC(C)=O)C(=O)NCCc1ccccc1.
What is the InChIKey of [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane?
The InChIKey is BZMJPBNWJBRDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C2H6/c1-3-16(11-17,12-21-13(2)19)15(20)18-10-9-14-7-5-4-6-8-14;1-2/h4-8H,3,9-10,12H2,1-2H3,(H,18,20);1-2H3.
What are the key properties of [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane?
[2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane has a molecular weight of 318.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(2-phenylethylcarbamoyl)butyl] acetate;ethane is sourced from PubChem (CID 143830955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).