2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine

C22H28N6O — CID 14783733

IUPAC2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C22H28N6O/c1-4-27(5-2)13-14-28-21-12-9-18(25-26-23)16-20(21)24-22(28)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChIKeyXRJKLEVINATTLW-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.31
Rot. Bonds10

About 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine

2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine (PubChem CID 14783733) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
PubChem CID14783733
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine
SMILESCCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C22H28N6O/c1-4-27(5-2)13-14-28-21-12-9-18(25-26-23)16-20(21)24-22(28)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
InChIKeyXRJKLEVINATTLW-UHFFFAOYSA-N
XLogP5.31
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Astemizole
CID 2247
Etonitazene
CID 13493
Bisbenzimide
CID 1464
Varoglutamstat
CID 51030870
Protonitazene
CID 156589001
Etodesnitazene
CID 149797386
Metonitazene
CID 53316366
Metodesnitazene
CID 26412
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine
CID 9883372
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227

Frequently Asked Questions

What is the IUPAC name of 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine (CID 14783733) is 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine is CCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1.
What is the InChIKey of 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine?
The InChIKey is XRJKLEVINATTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-27(5-2)13-14-28-21-12-9-18(25-26-23)16-20(21)24-22(28)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3.
What are the key properties of 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine?
2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine has a molecular weight of 392.51 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-azido-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine is sourced from PubChem (CID 14783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).