2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide

C24H31BrN4O2 — CID 13408929

IUPAC2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide
SMILESCCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C24H31BrN4O2/c1-4-28(5-2)13-14-29-22-12-9-19(26-24(30)17-25)16-21(22)27-23(29)15-18-7-10-20(11-8-18)31-6-3/h7-12,16H,4-6,13-15,17H2,1-3H3,(H,26,30)
InChIKeyBHQGYLBZJOENGC-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.70
Rot. Bonds11

About 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide

2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide (PubChem CID 13408929) has the molecular formula C24H31BrN4O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide
PubChem CID13408929
Molecular FormulaC24H31BrN4O2
Molecular Weight487.44 g/mol
Exact Mass486.16
IUPAC Name2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide
SMILESCCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1
InChIInChI=1S/C24H31BrN4O2/c1-4-28(5-2)13-14-29-22-12-9-19(26-24(30)17-25)16-21(22)27-23(29)15-18-7-10-20(11-8-18)31-6-3/h7-12,16H,4-6,13-15,17H2,1-3H3,(H,26,30)
InChIKeyBHQGYLBZJOENGC-UHFFFAOYSA-N
XLogP4.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide?
The IUPAC name of 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide (CID 13408929) is 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide is CCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1.
What is the InChIKey of 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide?
The InChIKey is BHQGYLBZJOENGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O2/c1-4-28(5-2)13-14-29-22-12-9-19(26-24(30)17-25)16-21(22)27-23(29)15-18-7-10-20(11-8-18)31-6-3/h7-12,16H,4-6,13-15,17H2,1-3H3,(H,26,30).
What are the key properties of 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide?
2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide has a molecular weight of 487.44 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 13408929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).