tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C23H40IN5O2 — CID 111729914

About tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729914) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• PubChem CID: 111729914
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1CN(C)C(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-17(2)27(7)15-19-11-9-8-10-18(19)14-25-21(24-6)28-13-12-20(16-28)26-22(29)30-23(3,4)5;/h8-11,17,20H,12-16H2,1-7H3,(H,24,25)(H,26,29);1H
• InChIKey: DZDIMTSUSBZJSC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729914) is tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

The InChIKey is DZDIMTSUSBZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-17(2)27(7)15-19-11-9-8-10-18(19)14-25-21(24-6)28-13-12-20(16-28)26-22(29)30-23(3,4)5;/h8-11,17,20H,12-16H2,1-7H3,(H,24,25)(H,26,29);1H.

What are the key properties of tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).