N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide

C23H30N6O2 — CID 111351778

About N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide

N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide (PubChem CID 111351778) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
• PubChem CID: 111351778
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1ccccc1O
• InChI: InChI=1S/C23H30N6O2/c1-3-24-23(27-15-14-25-22(31)18-9-4-7-12-21(18)30)26-13-8-16-29-17(2)28-19-10-5-6-11-20(19)29/h4-7,9-12,30H,3,8,13-16H2,1-2H3,(H,25,31)(H2,24,26,27)
• InChIKey: XNJWKKUGSLILDR-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 103.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.43
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 N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?

The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide (CID 111351778) is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1ccccc1O.

What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?

The InChIKey is XNJWKKUGSLILDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-24-23(27-15-14-25-22(31)18-9-4-7-12-21(18)30)26-13-8-16-29-17(2)28-19-10-5-6-11-20(19)29/h4-7,9-12,30H,3,8,13-16H2,1-2H3,(H,25,31)(H2,24,26,27).

What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?

N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 111351778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).