N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide

C16H22N2O2 — CID 100692833

IUPACN-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide
SMILESCOCCC(C)(C)C(=O)NCCc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O2/c1-16(2,8-10-20-3)15(19)18-9-7-13-5-4-6-14(11-13)12-17/h4-6,11H,7-10H2,1-3H3,(H,18,19)
InChIKeyBESAZCVXCYUVOJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.28
Rot. Bonds7

About N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide

N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide (PubChem CID 100692833) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide
PubChem CID100692833
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide
SMILESCOCCC(C)(C)C(=O)NCCc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O2/c1-16(2,8-10-20-3)15(19)18-9-7-13-5-4-6-14(11-13)12-17/h4-6,11H,7-10H2,1-3H3,(H,18,19)
InChIKeyBESAZCVXCYUVOJ-UHFFFAOYSA-N
XLogP2.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide?
The IUPAC name of N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide (CID 100692833) is N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide is COCCC(C)(C)C(=O)NCCc1cccc(C#N)c1.
What is the InChIKey of N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide?
The InChIKey is BESAZCVXCYUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,8-10-20-3)15(19)18-9-7-13-5-4-6-14(11-13)12-17/h4-6,11H,7-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide?
N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide has a molecular weight of 274.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanophenyl)ethyl]-4-methoxy-2,2-dimethylbutanamide is sourced from PubChem (CID 100692833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).