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

C23H40IN5O3 — CID 111374152

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

tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111374152) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111374152
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-5-24-21(25-11-8-12-26-22(29)31-23(2,3)4)27-17-19-9-6-7-10-20(19)18-28-13-15-30-16-14-28;/h6-7,9-10H,5,8,11-18H2,1-4H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: DSQFJXBAXNRSHQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	3.11
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-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111374152) is tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCNC(=O)OC(C)(C)C.I.

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

The InChIKey is DSQFJXBAXNRSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-5-24-21(25-11-8-12-26-22(29)31-23(2,3)4)27-17-19-9-6-7-10-20(19)18-28-13-15-30-16-14-28;/h6-7,9-10H,5,8,11-18H2,1-4H3,(H,26,29)(H2,24,25,27);1H.

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

tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 3.11, 9 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-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111374152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).