N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide

C22H18BrN3O2 — CID 1104017

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C22H18BrN3O2/c1-2-28-20-12-9-15(13-17(20)23)22(27)24-16-10-7-14(8-11-16)21-25-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26)
InChIKeyKYBNXFXPSXTKBJ-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.64
Rot. Bonds5

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide (PubChem CID 1104017) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide
PubChem CID1104017
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C22H18BrN3O2/c1-2-28-20-12-9-15(13-17(20)23)22(27)24-16-10-7-14(8-11-16)21-25-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26)
InChIKeyKYBNXFXPSXTKBJ-UHFFFAOYSA-N
XLogP5.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide (CID 1104017) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is KYBNXFXPSXTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-2-28-20-12-9-15(13-17(20)23)22(27)24-16-10-7-14(8-11-16)21-25-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 436.31 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 1104017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).