tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H35IN6O3 — CID 111049327

About tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111049327) has the molecular formula C21H35IN6O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111049327
• Molecular Formula: C21H35IN6O3
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.18
• IUPAC Name: tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CC1CN(c2ccc(C/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CCO1.I
• InChI: InChI=1S/C21H34N6O3.HI/c1-16-15-27(11-12-29-16)18-6-5-17(13-23-18)14-24-19(22)25-7-9-26(10-8-25)20(28)30-21(2,3)4;/h5-6,13,16H,7-12,14-15H2,1-4H3,(H2,22,24);1H
• InChIKey: GFWXCTGDSGCGOY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 96.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111049327) is tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC1CN(c2ccc(C/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)CCO1.I.

What is the InChIKey of tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is GFWXCTGDSGCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3.HI/c1-16-15-27(11-12-29-16)18-6-5-17(13-23-18)14-24-19(22)25-7-9-26(10-8-25)20(28)30-21(2,3)4;/h5-6,13,16H,7-12,14-15H2,1-4H3,(H2,22,24);1H.

What are the key properties of tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111049327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).