4-cyano-N-[2-(propylamino)ethyl]benzamide

C13H17N3O — CID 55100867

IUPAC4-cyano-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-2-7-15-8-9-16-13(17)12-5-3-11(10-14)4-6-12/h3-6,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyDGIPMHZAIWHENG-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.29
Rot. Bonds6

About 4-cyano-N-[2-(propylamino)ethyl]benzamide

4-cyano-N-[2-(propylamino)ethyl]benzamide (PubChem CID 55100867) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-cyano-N-[2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-(propylamino)ethyl]benzamide
PubChem CID55100867
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-cyano-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-2-7-15-8-9-16-13(17)12-5-3-11(10-14)4-6-12/h3-6,15H,2,7-9H2,1H3,(H,16,17)
InChIKeyDGIPMHZAIWHENG-UHFFFAOYSA-N
XLogP1.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.29
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

4-cyano-N-decylbenzamide
CID 14179073
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
4-[2-(propylamino)ethylamino]benzonitrile
CID 62664287
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(propylamino)ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-(propylamino)ethyl]benzamide (CID 55100867) is 4-cyano-N-[2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-(propylamino)ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-(propylamino)ethyl]benzamide is CCCNCCNC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-(propylamino)ethyl]benzamide?
The InChIKey is DGIPMHZAIWHENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-7-15-8-9-16-13(17)12-5-3-11(10-14)4-6-12/h3-6,15H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 4-cyano-N-[2-(propylamino)ethyl]benzamide?
4-cyano-N-[2-(propylamino)ethyl]benzamide has a molecular weight of 231.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 55100867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).