2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

C33H30N8O — CID 18537931

About 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 18537931) has the molecular formula C33H30N8O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
• PubChem CID: 18537931
• Molecular Formula: C33H30N8O
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
• SMILES: CC(c1nc2ccc(-n3ccnc3N)cc2[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1C
• InChI: InChI=1S/C33H30N8O/c1-20(30-37-26-13-11-24(19-28(26)38-30)41-17-16-36-33(41)34)31-39-27-12-10-23(18-29(27)40(31)2)32(42)35-15-14-22-8-5-7-21-6-3-4-9-25(21)22/h3-13,16-20H,14-15H2,1-2H3,(H2,34,36)(H,35,42)(H,37,38)
• InChIKey: QBZLIYCUKGEMQN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 119.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (CID 18537931) is 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is CC(c1nc2ccc(-n3ccnc3N)cc2[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1C.

What is the InChIKey of 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?

The InChIKey is QBZLIYCUKGEMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O/c1-20(30-37-26-13-11-24(19-28(26)38-30)41-17-16-36-33(41)34)31-39-27-12-10-23(18-29(27)40(31)2)32(42)35-15-14-22-8-5-7-21-6-3-4-9-25(21)22/h3-13,16-20H,14-15H2,1-2H3,(H2,34,36)(H,35,42)(H,37,38).

What are the key properties of 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?

2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 18537931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).