N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide

C14H15N3O2 — CID 57129172

IUPACN-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide
SMILESC=CCC(N)C(=O)CNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2/c1-2-3-12(16)13(18)9-17-14(19)11-6-4-10(8-15)5-7-11/h2,4-7,12H,1,3,9,16H2,(H,17,19)
InChIKeyBRNVUIPXMBYXMA-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.76
Rot. Bonds6

About N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide

N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide (PubChem CID 57129172) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide
PubChem CID57129172
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide
SMILESC=CCC(N)C(=O)CNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2/c1-2-3-12(16)13(18)9-17-14(19)11-6-4-10(8-15)5-7-11/h2,4-7,12H,1,3,9,16H2,(H,17,19)
InChIKeyBRNVUIPXMBYXMA-UHFFFAOYSA-N
XLogP0.76
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
2-[[4-(4-cyanophenyl)benzoyl]amino]ethyl prop-2-enoate
CID 171768253
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide
CID 81430490
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
4-cyano-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113221979
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide?
The IUPAC name of N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide (CID 57129172) is N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide.
What is the SMILES notation for N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide?
The canonical SMILES for N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide is C=CCC(N)C(=O)CNC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide?
The InChIKey is BRNVUIPXMBYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-3-12(16)13(18)9-17-14(19)11-6-4-10(8-15)5-7-11/h2,4-7,12H,1,3,9,16H2,(H,17,19).
What are the key properties of N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide?
N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide has a molecular weight of 257.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-oxohex-5-enyl)-4-cyanobenzamide is sourced from PubChem (CID 57129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).