tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H40IN5O3 — CID 111886554

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

tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886554) has the molecular formula C19H40IN5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111886554
• Molecular Formula: C19H40IN5O3
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.22
• IUPAC Name: tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C19H39N5O3.HI/c1-15(2)16(24-10-12-26-13-11-24)14-23-17(20-6)21-8-7-9-22-18(25)27-19(3,4)5;/h15-16H,7-14H2,1-6H3,(H,22,25)(H2,20,21,23);1H
• InChIKey: KDBYPVSZEINNAN-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	2.04
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-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886554) is tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C(C)C)N1CCOCC1.I.

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

The InChIKey is KDBYPVSZEINNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3.HI/c1-15(2)16(24-10-12-26-13-11-24)14-23-17(20-6)21-8-7-9-22-18(25)27-19(3,4)5;/h15-16H,7-14H2,1-6H3,(H,22,25)(H2,20,21,23);1H.

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

tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).