5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol

C31H36N4O3 — CID 69302769

IUPAC5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol
SMILESCCCCN(Cc1ccc([N+](=O)[O-])c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H36N4O3/c1-3-5-19-33(22-24-17-18-27(35(37)38)29(36)21-24)23-28-30(25-13-9-7-10-14-25)32-31(34(28)20-6-4-2)26-15-11-8-12-16-26/h7-18,21,36H,3-6,19-20,22-23H2,1-2H3
InChIKeySXUBJZCYSKFEEY-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.43
Rot. Bonds13

About 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol

5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol (PubChem CID 69302769) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol.

Molecular Properties

Compound Name5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol
PubChem CID69302769
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol
SMILESCCCCN(Cc1ccc([N+](=O)[O-])c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C31H36N4O3/c1-3-5-19-33(22-24-17-18-27(35(37)38)29(36)21-24)23-28-30(25-13-9-7-10-14-25)32-31(34(28)20-6-4-2)26-15-11-8-12-16-26/h7-18,21,36H,3-6,19-20,22-23H2,1-2H3
InChIKeySXUBJZCYSKFEEY-UHFFFAOYSA-N
XLogP7.43
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol?
The IUPAC name of 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol (CID 69302769) is 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol.
What is the SMILES notation for 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol?
The canonical SMILES for 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol is CCCCN(Cc1ccc([N+](=O)[O-])c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol?
The InChIKey is SXUBJZCYSKFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-3-5-19-33(22-24-17-18-27(35(37)38)29(36)21-24)23-28-30(25-13-9-7-10-14-25)32-31(34(28)20-6-4-2)26-15-11-8-12-16-26/h7-18,21,36H,3-6,19-20,22-23H2,1-2H3.
What are the key properties of 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol?
5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol has a molecular weight of 512.65 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-nitrophenol is sourced from PubChem (CID 69302769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).