2-(4-cyanophenyl)-N-heptan-2-ylacetamide

C16H22N2O — CID 62404717

IUPAC2-(4-cyanophenyl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-13(2)18-16(19)11-14-7-9-15(12-17)10-8-14/h7-10,13H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyVZHFTYPGZNHMBO-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-cyanophenyl)-N-heptan-2-ylacetamide

2-(4-cyanophenyl)-N-heptan-2-ylacetamide (PubChem CID 62404717) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-heptan-2-ylacetamide
PubChem CID62404717
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-(4-cyanophenyl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-13(2)18-16(19)11-14-7-9-15(12-17)10-8-14/h7-10,13H,3-6,11H2,1-2H3,(H,18,19)
InChIKeyVZHFTYPGZNHMBO-UHFFFAOYSA-N
XLogP3.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)-N-pent-4-yn-2-ylacetamide
CID 113245290
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
CID 115664791
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
2-[[2-(4-cyanophenyl)acetyl]amino]-N-propylpropanamide
CID 62404547
N-hexan-2-yl-2-(4-sulfanylphenyl)acetamide
CID 107028010
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313
2-[[2-(4-cyanophenyl)acetyl]amino]-N,N-diethylpropanamide
CID 115599662
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702
2-(2-chloro-4-cyanophenoxy)-N-[(2R)-octan-2-yl]acetamide
CID 8978141
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-heptan-2-ylacetamide?
The IUPAC name of 2-(4-cyanophenyl)-N-heptan-2-ylacetamide (CID 62404717) is 2-(4-cyanophenyl)-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-heptan-2-ylacetamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-N-heptan-2-ylacetamide?
The InChIKey is VZHFTYPGZNHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-5-6-13(2)18-16(19)11-14-7-9-15(12-17)10-8-14/h7-10,13H,3-6,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-cyanophenyl)-N-heptan-2-ylacetamide?
2-(4-cyanophenyl)-N-heptan-2-ylacetamide has a molecular weight of 258.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-heptan-2-ylacetamide is sourced from PubChem (CID 62404717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).