2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline

C20H22N4O2 — CID 118499648

IUPAC2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline
SMILESCCCCc1ccc(-c2cn(-c3cc([N+](=O)[O-])ccc3NC)cn2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-4-5-15-6-8-16(9-7-15)19-13-23(14-22-19)20-12-17(24(25)26)10-11-18(20)21-2/h6-14,21H,3-5H2,1-2H3
InChIKeyBFGWGRJNJBNJRK-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.83
Rot. Bonds7

About 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline

2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline (PubChem CID 118499648) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline
PubChem CID118499648
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline
SMILESCCCCc1ccc(-c2cn(-c3cc([N+](=O)[O-])ccc3NC)cn2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-4-5-15-6-8-16(9-7-15)19-13-23(14-22-19)20-12-17(24(25)26)10-11-18(20)21-2/h6-14,21H,3-5H2,1-2H3
InChIKeyBFGWGRJNJBNJRK-UHFFFAOYSA-N
XLogP4.83
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline (CID 118499648) is 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline is CCCCc1ccc(-c2cn(-c3cc([N+](=O)[O-])ccc3NC)cn2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline?
The InChIKey is BFGWGRJNJBNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-4-5-15-6-8-16(9-7-15)19-13-23(14-22-19)20-12-17(24(25)26)10-11-18(20)21-2/h6-14,21H,3-5H2,1-2H3.
What are the key properties of 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline?
2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline has a molecular weight of 350.42 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)imidazol-1-yl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 118499648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).