3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide

C20H21N3O2 — CID 109056342

IUPAC3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide
SMILESCCCCCNC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H21N3O2/c1-2-3-6-12-22-19(24)15-9-7-10-16(13-15)20(25)23-18-11-5-4-8-17(18)14-21/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyZVYMIISAWCQRNK-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.73
Rot. Bonds7

About 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide

3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide (PubChem CID 109056342) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide
PubChem CID109056342
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide
SMILESCCCCCNC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C20H21N3O2/c1-2-3-6-12-22-19(24)15-9-7-10-16(13-15)20(25)23-18-11-5-4-8-17(18)14-21/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyZVYMIISAWCQRNK-UHFFFAOYSA-N
XLogP3.73
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.73
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-cyanophenyl)-N-pentyloxamide
CID 7541464
2-N-butyl-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109079552
4-N-butyl-2-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109079363
1-N-pentyl-3-N-(2-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109056283
N'-(2-cyanophenyl)-N-pentylpropanediamide
CID 108951989
1-N-butyl-3-N-(2-chlorophenyl)benzene-1,3-dicarboxamide
CID 109051163
3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057400
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
1-N-butyl-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109051150
1-N-pentyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-dicarboxamide
CID 109056346
3-N-(2-cyanophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055249
1-N-[(4-chlorophenyl)methyl]-3-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
CID 109054791

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide (CID 109056342) is 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide is CCCCCNC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide?
The InChIKey is ZVYMIISAWCQRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-6-12-22-19(24)15-9-7-10-16(13-15)20(25)23-18-11-5-4-8-17(18)14-21/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide?
3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 109056342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).