2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

C28H32N6O2 — CID 58592700

IUPAC2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc([N+](=O)[O-])c5N)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H32N6O2/c1-28(2,3)21-12-10-19(11-13-21)27-30-22-7-5-9-24(26(22)31-27)33-16-14-32(15-17-33)18-20-6-4-8-23(25(20)29)34(35)36/h4-13H,14-18,29H2,1-3H3,(H,30,31)
InChIKeyFFNMNYGHYVLLJQ-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.34
Rot. Bonds5

About 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline (PubChem CID 58592700) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
PubChem CID58592700
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc([N+](=O)[O-])c5N)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H32N6O2/c1-28(2,3)21-12-10-19(11-13-21)27-30-22-7-5-9-24(26(22)31-27)33-16-14-32(15-17-33)18-20-6-4-8-23(25(20)29)34(35)36/h4-13H,14-18,29H2,1-3H3,(H,30,31)
InChIKeyFFNMNYGHYVLLJQ-UHFFFAOYSA-N
XLogP5.34
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline (CID 58592700) is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc([N+](=O)[O-])c5N)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?
The InChIKey is FFNMNYGHYVLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-28(2,3)21-12-10-19(11-13-21)27-30-22-7-5-9-24(26(22)31-27)33-16-14-32(15-17-33)18-20-6-4-8-23(25(20)29)34(35)36/h4-13H,14-18,29H2,1-3H3,(H,30,31).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?
2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline has a molecular weight of 484.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline is sourced from PubChem (CID 58592700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).