tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C23H40IN5O3 — CID 111884650

About tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884650) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111884650
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(CN2CC(C)OC(C)C2)cc1.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-17-14-28(15-18(2)30-17)16-20-9-7-19(8-10-20)13-27-21(24-6)25-11-12-26-22(29)31-23(3,4)5;/h7-10,17-18H,11-16H2,1-6H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: TVRJEOCXUWNPQE-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	3.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884650) is tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(CN2CC(C)OC(C)C2)cc1.I.

What is the InChIKey of tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is TVRJEOCXUWNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-17-14-28(15-18(2)30-17)16-20-9-7-19(8-10-20)13-27-21(24-6)25-11-12-26-22(29)31-23(3,4)5;/h7-10,17-18H,11-16H2,1-6H3,(H,26,29)(H2,24,25,27);1H.

What are the key properties of tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).