3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium

C14H19N4O2+ — CID 7292746

IUPAC3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H18N4O2/c1-18(2)9-5-8-16-13(19)14(20)17-12-7-4-3-6-11(12)10-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,19)(H,17,20)/p+1
InChIKeyIPFLVDHPOVZSIF-UHFFFAOYSA-O
MW275.33 g/mol
LogP-0.85
Rot. Bonds5

About 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium

3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium (PubChem CID 7292746) has the molecular formula C14H19N4O2+ and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
PubChem CID7292746
Molecular FormulaC14H19N4O2+
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H18N4O2/c1-18(2)9-5-8-16-13(19)14(20)17-12-7-4-3-6-11(12)10-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,19)(H,17,20)/p+1
InChIKeyIPFLVDHPOVZSIF-UHFFFAOYSA-O
XLogP-0.85
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-cyanophenyl)-N-pentyloxamide
CID 7541464
N'-(2-cyanophenyl)-N-propyloxamide
CID 7292742
N'-(2-cyanophenyl)-N-(3-formamidopropyl)oxamide
CID 108501621
N'-(2-cyanophenyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108501500
N-[3-(1-benzofuran-2-yl)propyl]-N'-(2-cyanophenyl)oxamide
CID 119103412
N'-tert-butyl-N-(2-cyanophenyl)oxamide
CID 44997713
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-N'-(2-cyanophenyl)oxamide
CID 42389800
N'-(2-cyanophenyl)-N-pentylpropanediamide
CID 108951989
N'-(2-cyanophenyl)-N-(2-cyclopropyl-2-hydroxypropyl)oxamide
CID 52992789
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 2496920
N'-(2-cyanophenyl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
CID 7222824
N'-(2-cyanophenyl)-N-(4-cyanophenyl)oxamide
CID 108501554

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium (CID 7292746) is 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The InChIKey is IPFLVDHPOVZSIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O2/c1-18(2)9-5-8-16-13(19)14(20)17-12-7-4-3-6-11(12)10-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,19)(H,17,20)/p+1.
What are the key properties of 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium has a molecular weight of 275.33 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7292746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).