N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide

C26H26N4O3 — CID 67713891

IUPACN-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O3/c1-4-5-10-24(31)29(26-25(30(32)33)18(2)15-19(3)28-26)17-20-11-13-21(14-12-20)23-9-7-6-8-22(23)16-27/h6-9,11-15H,4-5,10,17H2,1-3H3
InChIKeyGIUAJAUOWSFOEM-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.87
Rot. Bonds8

About N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide

N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide (PubChem CID 67713891) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide.

Molecular Properties

Compound NameN-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
PubChem CID67713891
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(C)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O3/c1-4-5-10-24(31)29(26-25(30(32)33)18(2)15-19(3)28-26)17-20-11-13-21(14-12-20)23-9-7-6-8-22(23)16-27/h6-9,11-15H,4-5,10,17H2,1-3H3
InChIKeyGIUAJAUOWSFOEM-UHFFFAOYSA-N
XLogP5.87
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide?
The IUPAC name of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide (CID 67713891) is N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide.
What is the SMILES notation for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide?
The canonical SMILES for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(C)cc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide?
The InChIKey is GIUAJAUOWSFOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-4-5-10-24(31)29(26-25(30(32)33)18(2)15-19(3)28-26)17-20-11-13-21(14-12-20)23-9-7-6-8-22(23)16-27/h6-9,11-15H,4-5,10,17H2,1-3H3.
What are the key properties of N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide?
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide has a molecular weight of 442.52 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide is sourced from PubChem (CID 67713891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).