Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate

C₂₃H₄₀N₆O₂ — CID 111887321

About Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate

Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111887321) has the molecular formula C₂₃H₄₀N₆O₂ and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
• PubChem CID: 111887321
• Molecular Formula: C₂₃H₄₀N₆O₂
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.32
• IUPAC Name: tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
• SMILES: C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C23H40N6O2/c1-19(28-14-16-29(17-15-28)20-10-7-6-8-11-20)18-27-21(24-5)25-12-9-13-26-22(30)31-23(2,3)4/h6-8,10-11,19H,9,12-18H2,1-5H3,(H,26,30)(H2,24,25,27)
• InChIKey: ODFMRWRKXRCBQD-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 81.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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 Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?

The IUPAC name of Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate (CID 111887321) is tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate.

What is the SMILES notation for Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?

The canonical SMILES for Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(c2ccccc2)CC1.

What is the InChIKey of Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?

The InChIKey is ODFMRWRKXRCBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-19(28-14-16-29(17-15-28)20-10-7-6-8-11-20)18-27-21(24-5)25-12-9-13-26-22(30)31-23(2,3)4/h6-8,10-11,19H,9,12-18H2,1-5H3,(H,26,30)(H2,24,25,27).

What are the key properties of Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate?

Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111887321 — identifiers, structure, computed properties (public domain)

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