3-cyano-N-(4-cyanobutyl)benzamide

C13H13N3O — CID 63284789

IUPAC3-cyano-N-(4-cyanobutyl)benzamide
SMILESN#CCCCCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c14-7-2-1-3-8-16-13(17)12-6-4-5-11(9-12)10-15/h4-6,9H,1-3,8H2,(H,16,17)
InChIKeyIYIQFDRJYUXTGQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.98
Rot. Bonds5

About 3-cyano-N-(4-cyanobutyl)benzamide

3-cyano-N-(4-cyanobutyl)benzamide (PubChem CID 63284789) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-cyano-N-(4-cyanobutyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(4-cyanobutyl)benzamide
PubChem CID63284789
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-cyano-N-(4-cyanobutyl)benzamide
SMILESN#CCCCCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c14-7-2-1-3-8-16-13(17)12-6-4-5-11(9-12)10-15/h4-6,9H,1-3,8H2,(H,16,17)
InChIKeyIYIQFDRJYUXTGQ-UHFFFAOYSA-N
XLogP1.98
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
N-(3-cyanopropyl)benzamide
CID 62666234
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-(4-cyanobutanoyl)benzonitrile
CID 24723832

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-cyanobutyl)benzamide?
The IUPAC name of 3-cyano-N-(4-cyanobutyl)benzamide (CID 63284789) is 3-cyano-N-(4-cyanobutyl)benzamide.
What is the SMILES notation for 3-cyano-N-(4-cyanobutyl)benzamide?
The canonical SMILES for 3-cyano-N-(4-cyanobutyl)benzamide is N#CCCCCNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(4-cyanobutyl)benzamide?
The InChIKey is IYIQFDRJYUXTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-7-2-1-3-8-16-13(17)12-6-4-5-11(9-12)10-15/h4-6,9H,1-3,8H2,(H,16,17).
What are the key properties of 3-cyano-N-(4-cyanobutyl)benzamide?
3-cyano-N-(4-cyanobutyl)benzamide has a molecular weight of 227.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4-cyanobutyl)benzamide is sourced from PubChem (CID 63284789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).