tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H31IN6O2 — CID 111884978

About tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884978) has the molecular formula C19H31IN6O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111884978
• Molecular Formula: C19H31IN6O2
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.16
• IUPAC Name: tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2ccccc2[nH]1)NCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C19H30N6O2.HI/c1-19(2,3)27-18(26)23-13-12-22-17(20-4)21-11-7-10-16-24-14-8-5-6-9-15(14)25-16;/h5-6,8-9H,7,10-13H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22);1H
• InChIKey: IFHMAIOURWFZRZ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 103.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884978) is tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCCNC(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is IFHMAIOURWFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.HI/c1-19(2,3)27-18(26)23-13-12-22-17(20-4)21-11-7-10-16-24-14-8-5-6-9-15(14)25-16;/h5-6,8-9H,7,10-13H2,1-4H3,(H,23,26)(H,24,25)(H2,20,21,22);1H.

What are the key properties of tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).