N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide

C15H19N3O2 — CID 108951873

IUPACN'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-11(2)6-7-17-14(19)9-15(20)18-13-5-3-4-12(8-13)10-16/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyHSZMVYPKKBVLCT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.05
Rot. Bonds6

About N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide

N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide (PubChem CID 108951873) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide.

Molecular Properties

Compound NameN'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
PubChem CID108951873
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-11(2)6-7-17-14(19)9-15(20)18-13-5-3-4-12(8-13)10-16/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyHSZMVYPKKBVLCT-UHFFFAOYSA-N
XLogP2.05
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-N-(3-cyanophenyl)-3-N-(3-methylbutyl)pyridine-3,5-dicarboxamide
CID 109107206
N'-(3-cyanophenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948356
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
CID 55939858
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
N'-(3-cyanophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108949699
N-(3-cyanophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953919
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
N-(3-cyanophenyl)-1-(3-methylbutyl)cyclohexane-1-carboxamide
CID 141114717
N-(3-cyanophenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061321

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide?
The IUPAC name of N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide (CID 108951873) is N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide.
What is the SMILES notation for N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide?
The canonical SMILES for N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide is CC(C)CCNC(=O)CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide?
The InChIKey is HSZMVYPKKBVLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)6-7-17-14(19)9-15(20)18-13-5-3-4-12(8-13)10-16/h3-5,8,11H,6-7,9H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide?
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide has a molecular weight of 273.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide is sourced from PubChem (CID 108951873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).