tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H33IN6O3 — CID 111883610

About tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883610) has the molecular formula C19H33IN6O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883610
• Molecular Formula: C19H33IN6O3
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.17
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C19H32N6O3.HI/c1-19(2,3)28-18(26)23-9-8-22-17(20-4)24-14-15-6-5-7-21-16(15)25-10-12-27-13-11-25;/h5-7H,8-14H2,1-4H3,(H,23,26)(H2,20,22,24);1H
• InChIKey: UCCABSCILCPJRP-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 100.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883610) is tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cccnc1N1CCOCC1.I.

What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is UCCABSCILCPJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3.HI/c1-19(2,3)28-18(26)23-9-8-22-17(20-4)24-14-15-6-5-7-21-16(15)25-10-12-27-13-11-25;/h5-7H,8-14H2,1-4H3,(H,23,26)(H2,20,22,24);1H.

What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).