2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide

C14H17IN2O — CID 114257386

IUPAC2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide
SMILESCCC(C#N)(CC)C(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C14H17IN2O/c1-4-14(5-2,9-16)13(18)17-11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyKWLUNYQCECYFTN-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.87
Rot. Bonds4

About 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide

2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide (PubChem CID 114257386) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide
PubChem CID114257386
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide
SMILESCCC(C#N)(CC)C(=O)Nc1ccc(C)c(I)c1
InChIInChI=1S/C14H17IN2O/c1-4-14(5-2,9-16)13(18)17-11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyKWLUNYQCECYFTN-UHFFFAOYSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(cyanomethyl)phenyl]-2-ethylbutanamide
CID 55057277
N-(3-iodo-4-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62834513
2-cyano-2-ethyl-N-thiophen-3-ylbutanamide
CID 66353300
3-amino-N-(3-iodo-4-methylphenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 114257461
N-(3-bromo-4-methylphenyl)-2-cyano-2-methylbutanamide
CID 114291509
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
CID 114257384
N-(2-chloro-6-methylphenyl)-2-cyano-2-ethylbutanamide
CID 66254759
N-(3-iodo-4-methylphenyl)-3-sulfanylpropanamide
CID 130498316
2-cyano-2-ethyl-N-(1,2-oxazol-4-yl)butanamide
CID 62903126
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
CID 114291021

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide (CID 114257386) is 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide is CCC(C#N)(CC)C(=O)Nc1ccc(C)c(I)c1.
What is the InChIKey of 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide?
The InChIKey is KWLUNYQCECYFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-4-14(5-2,9-16)13(18)17-11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide?
2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide has a molecular weight of 356.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-(3-iodo-4-methylphenyl)butanamide is sourced from PubChem (CID 114257386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).