N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline

C21H17BrN4 — CID 4621392

IUPACN-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline
SMILESBrc1ccc(C(Cc2nc3ccccc3[nH]2)=NNc2ccccc2)cc1
InChIInChI=1S/C21H17BrN4/c22-16-12-10-15(11-13-16)20(26-25-17-6-2-1-3-7-17)14-21-23-18-8-4-5-9-19(18)24-21/h1-13,25H,14H2,(H,23,24)
InChIKeyAGRSBCCMJJSQCG-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.38
Rot. Bonds5

About N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline

N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline (PubChem CID 4621392) has the molecular formula C21H17BrN4 and a molecular weight of 405.30 g/mol. Its IUPAC name is N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline.

Molecular Properties

Compound NameN-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline
PubChem CID4621392
Molecular FormulaC21H17BrN4
Molecular Weight405.30 g/mol
Exact Mass404.06
IUPAC NameN-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline
SMILESBrc1ccc(C(Cc2nc3ccccc3[nH]2)=NNc2ccccc2)cc1
InChIInChI=1S/C21H17BrN4/c22-16-12-10-15(11-13-16)20(26-25-17-6-2-1-3-7-17)14-21-23-18-8-4-5-9-19(18)24-21/h1-13,25H,14H2,(H,23,24)
InChIKeyAGRSBCCMJJSQCG-UHFFFAOYSA-N
XLogP5.38
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline?
The IUPAC name of N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline (CID 4621392) is N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline.
What is the SMILES notation for N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline?
The canonical SMILES for N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline is Brc1ccc(C(Cc2nc3ccccc3[nH]2)=NNc2ccccc2)cc1.
What is the InChIKey of N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline?
The InChIKey is AGRSBCCMJJSQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4/c22-16-12-10-15(11-13-16)20(26-25-17-6-2-1-3-7-17)14-21-23-18-8-4-5-9-19(18)24-21/h1-13,25H,14H2,(H,23,24).
What are the key properties of N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline?
N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline has a molecular weight of 405.30 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]amino]aniline is sourced from PubChem (CID 4621392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).