N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline

C23H23N3 — CID 110536430

IUPACN-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline
SMILESCCN(Cc1ccccc1)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C23H23N3/c1-3-26(16-18-7-5-4-6-8-18)20-12-10-19(11-13-20)23-24-21-14-9-17(2)15-22(21)25-23/h4-15H,3,16H2,1-2H3,(H,24,25)
InChIKeyREKZEVRMGDARCF-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.56
Rot. Bonds5

About N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline

N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline (PubChem CID 110536430) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline
PubChem CID110536430
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC NameN-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline
SMILESCCN(Cc1ccccc1)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1
InChIInChI=1S/C23H23N3/c1-3-26(16-18-7-5-4-6-8-18)20-12-10-19(11-13-20)23-24-21-14-9-17(2)15-22(21)25-23/h4-15H,3,16H2,1-2H3,(H,24,25)
InChIKeyREKZEVRMGDARCF-UHFFFAOYSA-N
XLogP5.56
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline (CID 110536430) is N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline is CCN(Cc1ccccc1)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is REKZEVRMGDARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3/c1-3-26(16-18-7-5-4-6-8-18)20-12-10-19(11-13-20)23-24-21-14-9-17(2)15-22(21)25-23/h4-15H,3,16H2,1-2H3,(H,24,25).
What are the key properties of N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline?
N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 341.46 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 110536430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).