N-(2-cyanobutan-2-yl)heptanamide

C12H22N2O — CID 115599534

IUPACN-(2-cyanobutan-2-yl)heptanamide
SMILESCCCCCCC(=O)NC(C)(C#N)CC
InChIInChI=1S/C12H22N2O/c1-4-6-7-8-9-11(15)14-12(3,5-2)10-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyLBCZVAATBWIDLT-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.77
Rot. Bonds7

About N-(2-cyanobutan-2-yl)heptanamide

N-(2-cyanobutan-2-yl)heptanamide (PubChem CID 115599534) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)heptanamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)heptanamide
PubChem CID115599534
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-(2-cyanobutan-2-yl)heptanamide
SMILESCCCCCCC(=O)NC(C)(C#N)CC
InChIInChI=1S/C12H22N2O/c1-4-6-7-8-9-11(15)14-12(3,5-2)10-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyLBCZVAATBWIDLT-UHFFFAOYSA-N
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)heptanamide?
The IUPAC name of N-(2-cyanobutan-2-yl)heptanamide (CID 115599534) is N-(2-cyanobutan-2-yl)heptanamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)heptanamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)heptanamide is CCCCCCC(=O)NC(C)(C#N)CC.
What is the InChIKey of N-(2-cyanobutan-2-yl)heptanamide?
The InChIKey is LBCZVAATBWIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-6-7-8-9-11(15)14-12(3,5-2)10-13/h4-9H2,1-3H3,(H,14,15).
What are the key properties of N-(2-cyanobutan-2-yl)heptanamide?
N-(2-cyanobutan-2-yl)heptanamide has a molecular weight of 210.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)heptanamide is sourced from PubChem (CID 115599534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).