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

C22H32IN5O3 — CID 111869061

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111869061) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111869061
• Molecular Formula: C22H32IN5O3
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: Cn1cc(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)cn1.I
• InChI: InChI=1S/C22H31N5O3.HI/c1-27-15-18(14-25-27)13-24-22(23-8-2-9-28-16-17-4-5-17)26-19-6-7-20-21(12-19)30-11-3-10-29-20;/h6-7,12,14-15,17H,2-5,8-11,13,16H2,1H3,(H2,23,24,26);1H
• InChIKey: ZUEXXZDVIMTWPQ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	3.57
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-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111869061) is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is Cn1cc(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)cn1.I.

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

The InChIKey is ZUEXXZDVIMTWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-27-15-18(14-25-27)13-24-22(23-8-2-9-28-16-17-4-5-17)26-19-6-7-20-21(12-19)30-11-3-10-29-20;/h6-7,12,14-15,17H,2-5,8-11,13,16H2,1H3,(H2,23,24,26);1H.

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.57, 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-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111869061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).