tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H44IN5O3 — CID 111931949

About tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111931949) has the molecular formula C22H44IN5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111931949
• Molecular Formula: C22H44IN5O3
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
• SMILES: C/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C22H43N5O3.HI/c1-17(2)19(26-10-12-29-13-11-26)15-25-20(23-6)24-14-18-8-7-9-27(16-18)21(28)30-22(3,4)5;/h17-19H,7-16H2,1-6H3,(H2,23,24,25);1H
• InChIKey: NFYOOWJRVQMOIK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111931949) is tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1CCCN(C(=O)OC(C)(C)C)C1)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

The InChIKey is NFYOOWJRVQMOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O3.HI/c1-17(2)19(26-10-12-29-13-11-26)15-25-20(23-6)24-14-18-8-7-9-27(16-18)21(28)30-22(3,4)5;/h17-19H,7-16H2,1-6H3,(H2,23,24,25);1H.

What are the key properties of tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111931949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).