N-benzyl-2-cyano-2-cyclooctylideneacetamide

C18H22N2O — CID 4511559

IUPACN-benzyl-2-cyano-2-cyclooctylideneacetamide
SMILESN#CC(C(=O)NCc1ccccc1)=C1CCCCCCC1
InChIInChI=1S/C18H22N2O/c19-13-17(16-11-7-2-1-3-8-12-16)18(21)20-14-15-9-5-4-6-10-15/h4-6,9-10H,1-3,7-8,11-12,14H2,(H,20,21)
InChIKeyPRFPPMIGHKWMNO-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.87
Rot. Bonds3

About N-benzyl-2-cyano-2-cyclooctylideneacetamide

N-benzyl-2-cyano-2-cyclooctylideneacetamide (PubChem CID 4511559) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-cyclooctylideneacetamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-2-cyclooctylideneacetamide
PubChem CID4511559
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-benzyl-2-cyano-2-cyclooctylideneacetamide
SMILESN#CC(C(=O)NCc1ccccc1)=C1CCCCCCC1
InChIInChI=1S/C18H22N2O/c19-13-17(16-11-7-2-1-3-8-12-16)18(21)20-14-15-9-5-4-6-10-15/h4-6,9-10H,1-3,7-8,11-12,14H2,(H,20,21)
InChIKeyPRFPPMIGHKWMNO-UHFFFAOYSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-cyclopentylidene-N-(pyridin-4-ylmethyl)acetamide
CID 17285009
2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide
CID 17379247
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
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2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
(2E)-N-benzyl-2-cyano-2-(1H-pyrazin-2-ylidene)acetamide
CID 177428562
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
(2Z)-N-benzyl-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetamide
CID 135348773
N'-benzyloxamide
CID 561416
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-2-cyclooctylideneacetamide?
The IUPAC name of N-benzyl-2-cyano-2-cyclooctylideneacetamide (CID 4511559) is N-benzyl-2-cyano-2-cyclooctylideneacetamide.
What is the SMILES notation for N-benzyl-2-cyano-2-cyclooctylideneacetamide?
The canonical SMILES for N-benzyl-2-cyano-2-cyclooctylideneacetamide is N#CC(C(=O)NCc1ccccc1)=C1CCCCCCC1.
What is the InChIKey of N-benzyl-2-cyano-2-cyclooctylideneacetamide?
The InChIKey is PRFPPMIGHKWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c19-13-17(16-11-7-2-1-3-8-12-16)18(21)20-14-15-9-5-4-6-10-15/h4-6,9-10H,1-3,7-8,11-12,14H2,(H,20,21).
What are the key properties of N-benzyl-2-cyano-2-cyclooctylideneacetamide?
N-benzyl-2-cyano-2-cyclooctylideneacetamide has a molecular weight of 282.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-2-cyclooctylideneacetamide is sourced from PubChem (CID 4511559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).