1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C23H37IN4O4 — CID 111869511

About 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111869511) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111869511
• Molecular Formula: C23H37IN4O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
• SMILES: CN1CCOC(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)C1.I
• InChI: InChI=1S/C23H36N4O4.HI/c1-27-9-13-29-20(16-27)15-25-23(24-8-2-10-28-17-18-4-5-18)26-19-6-7-21-22(14-19)31-12-3-11-30-21;/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H2,24,25,26);1H
• InChIKey: OYOUZMQEUYXVHQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 76.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
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 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 111869511) is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is CN1CCOC(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)C1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is OYOUZMQEUYXVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-27-9-13-29-20(16-27)15-25-23(24-8-2-10-28-17-18-4-5-18)26-19-6-7-21-22(14-19)31-12-3-11-30-21;/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111869511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).