2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide

C21H20ClN5O — CID 118736123

IUPAC2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide
SMILESCc1cc2nc(CCNC(=O)c3ccc(-n4ccnc4)cc3Cl)[nH]c2cc1C
InChIInChI=1S/C21H20ClN5O/c1-13-9-18-19(10-14(13)2)26-20(25-18)5-6-24-21(28)16-4-3-15(11-17(16)22)27-8-7-23-12-27/h3-4,7-12H,5-6H2,1-2H3,(H,24,28)(H,25,26)
InChIKeySKGXTSHLWZIUME-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.99
Rot. Bonds5

About 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide

2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide (PubChem CID 118736123) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide
PubChem CID118736123
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide
SMILESCc1cc2nc(CCNC(=O)c3ccc(-n4ccnc4)cc3Cl)[nH]c2cc1C
InChIInChI=1S/C21H20ClN5O/c1-13-9-18-19(10-14(13)2)26-20(25-18)5-6-24-21(28)16-4-3-15(11-17(16)22)27-8-7-23-12-27/h3-4,7-12H,5-6H2,1-2H3,(H,24,28)(H,25,26)
InChIKeySKGXTSHLWZIUME-UHFFFAOYSA-N
XLogP3.99
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide (CID 118736123) is 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide is Cc1cc2nc(CCNC(=O)c3ccc(-n4ccnc4)cc3Cl)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide?
The InChIKey is SKGXTSHLWZIUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-13-9-18-19(10-14(13)2)26-20(25-18)5-6-24-21(28)16-4-3-15(11-17(16)22)27-8-7-23-12-27/h3-4,7-12H,5-6H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide?
2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide has a molecular weight of 393.88 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 118736123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).