4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide

C25H28N4O2 — CID 91237344

IUPAC4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
SMILESCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H28N4O2/c1-2-3-4-5-6-7-8-23(28-24(30)21-13-9-19(17-26)10-14-21)29-25(31)22-15-11-20(18-27)12-16-22/h9-16,23H,2-8H2,1H3,(H,28,30)(H,29,31)
InChIKeyPDSXJLDOHYFLPH-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.67
Rot. Bonds11

About 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide

4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide (PubChem CID 91237344) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
PubChem CID91237344
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
SMILESCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H28N4O2/c1-2-3-4-5-6-7-8-23(28-24(30)21-13-9-19(17-26)10-14-21)29-25(31)22-15-11-20(18-27)12-16-22/h9-16,23H,2-8H2,1H3,(H,28,30)(H,29,31)
InChIKeyPDSXJLDOHYFLPH-UHFFFAOYSA-N
XLogP4.67
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-decylbenzamide
CID 14179073
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
CID 129385584
octan-2-yl 4-cyanobenzoate
CID 582576
N-(5-bromopentan-2-yl)-4-cyanobenzamide
CID 114316388
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
4-(1-hydroxynonyl)benzonitrile
CID 115480852
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
CID 10817205

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide?
The IUPAC name of 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide (CID 91237344) is 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide?
The canonical SMILES for 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide is CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide?
The InChIKey is PDSXJLDOHYFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-3-4-5-6-7-8-23(28-24(30)21-13-9-19(17-26)10-14-21)29-25(31)22-15-11-20(18-27)12-16-22/h9-16,23H,2-8H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide?
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide is sourced from PubChem (CID 91237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).