N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide

C22H28N4O3 — CID 90473394

IUPACN-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
SMILESCCCCCCN(CCC)C(=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H28N4O3/c1-3-5-6-7-17-25(16-4-2)22(27)18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)26(28)29/h8-15H,3-7,16-17H2,1-2H3/b24-23+
InChIKeyLEZKQQFZTVTJHF-WCWDXBQESA-N
MW396.49 g/mol
LogP6.44
Rot. Bonds11

About N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide

N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide (PubChem CID 90473394) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
PubChem CID90473394
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
SMILESCCCCCCN(CCC)C(=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H28N4O3/c1-3-5-6-7-17-25(16-4-2)22(27)18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)26(28)29/h8-15H,3-7,16-17H2,1-2H3/b24-23+
InChIKeyLEZKQQFZTVTJHF-WCWDXBQESA-N
XLogP6.44
TPSA88.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide?
The IUPAC name of N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide (CID 90473394) is N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide.
What is the SMILES notation for N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide?
The canonical SMILES for N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide is CCCCCCN(CCC)C(=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide?
The InChIKey is LEZKQQFZTVTJHF-WCWDXBQESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-5-6-7-17-25(16-4-2)22(27)18-8-10-19(11-9-18)23-24-20-12-14-21(15-13-20)26(28)29/h8-15H,3-7,16-17H2,1-2H3/b24-23+.
What are the key properties of N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide?
N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide is sourced from PubChem (CID 90473394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).