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

C21H34IN3O3 — CID 111860595

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111860595) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide
• PubChem CID: 111860595
• Molecular Formula: C21H34IN3O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.16
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide
• SMILES: CC(C)C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H33N3O3.HI/c1-16(2)14-23-21(22-9-3-10-25-15-17-5-6-17)24-18-7-8-19-20(13-18)27-12-4-11-26-19;/h7-8,13,16-17H,3-6,9-12,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KBGWCEKEQUGRCA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-methylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide (CID 111860595) is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is KBGWCEKEQUGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-16(2)14-23-21(22-9-3-10-25-15-17-5-6-17)24-18-7-8-19-20(13-18)27-12-4-11-26-19;/h7-8,13,16-17H,3-6,9-12,14-15H2,1-2H3,(H2,22,23,24);1H.

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111860595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).