2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

C30H34N8O — CID 102008564

About 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 102008564) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
• PubChem CID: 102008564
• Molecular Formula: C30H34N8O
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
• SMILES: CC(c1ncc(CCCN=C(N)N)[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1C
• InChI: InChI=1S/C30H34N8O/c1-19(27-35-18-23(36-27)10-6-15-34-30(31)32)28-37-25-13-12-22(17-26(25)38(28)2)29(39)33-16-14-21-9-5-8-20-7-3-4-11-24(20)21/h3-5,7-9,11-13,17-19H,6,10,14-16H2,1-2H3,(H,33,39)(H,35,36)(H4,31,32,34)
• InChIKey: HQWADUJTCIBTSH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 140.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (CID 102008564) is 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is CC(c1ncc(CCCN=C(N)N)[nH]1)c1nc2ccc(C(=O)NCCc3cccc4ccccc34)cc2n1C.

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

The InChIKey is HQWADUJTCIBTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-19(27-35-18-23(36-27)10-6-15-34-30(31)32)28-37-25-13-12-22(17-26(25)38(28)2)29(39)33-16-14-21-9-5-8-20-7-3-4-11-24(20)21/h3-5,7-9,11-13,17-19H,6,10,14-16H2,1-2H3,(H,33,39)(H,35,36)(H4,31,32,34).

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

2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 522.66 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 102008564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).