N-(4-amino-4-oxobutyl)-3-cyanobenzamide

C12H13N3O2 — CID 47189124

IUPACN-(4-amino-4-oxobutyl)-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C12H13N3O2/c13-8-9-3-1-4-10(7-9)12(17)15-6-2-5-11(14)16/h1,3-4,7H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyGBNZOUAGKMBAAN-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.55
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-3-cyanobenzamide

N-(4-amino-4-oxobutyl)-3-cyanobenzamide (PubChem CID 47189124) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-3-cyanobenzamide
PubChem CID47189124
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-(4-amino-4-oxobutyl)-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C12H13N3O2/c13-8-9-3-1-4-10(7-9)12(17)15-6-2-5-11(14)16/h1,3-4,7H,2,5-6H2,(H2,14,16)(H,15,17)
InChIKeyGBNZOUAGKMBAAN-UHFFFAOYSA-N
XLogP0.55
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[3-(N-methylanilino)propyl]benzamide
CID 24708607
N-(2-amino-2-oxoethoxy)-3-cyanobenzamide
CID 112550783
3-cyano-N-[2-(2-hydroxyphenyl)ethyl]benzamide
CID 110605229

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-3-cyanobenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-3-cyanobenzamide (CID 47189124) is N-(4-amino-4-oxobutyl)-3-cyanobenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-3-cyanobenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-3-cyanobenzamide is N#Cc1cccc(C(=O)NCCCC(N)=O)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-3-cyanobenzamide?
The InChIKey is GBNZOUAGKMBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-9-3-1-4-10(7-9)12(17)15-6-2-5-11(14)16/h1,3-4,7H,2,5-6H2,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-oxobutyl)-3-cyanobenzamide?
N-(4-amino-4-oxobutyl)-3-cyanobenzamide has a molecular weight of 231.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-3-cyanobenzamide is sourced from PubChem (CID 47189124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).