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

C24H39IN4O3 — CID 111868987

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

1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111868987) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 111868987
• Molecular Formula: C24H39IN4O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: CC(C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2)N(C)C1CC1.I
• InChI: InChI=1S/C24H38N4O3.HI/c1-18(28(2)21-8-9-21)16-26-24(25-11-3-12-29-17-19-5-6-19)27-20-7-10-22-23(15-20)31-14-4-13-30-22;/h7,10,15,18-19,21H,3-6,8-9,11-14,16-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: QZSAKIZHWJDVDQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111868987) is 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is CC(C/N=C(\NCCCOCC1CC1)Nc1ccc2c(c1)OCCCO2)N(C)C1CC1.I.

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

The InChIKey is QZSAKIZHWJDVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-18(28(2)21-8-9-21)16-26-24(25-11-3-12-29-17-19-5-6-19)27-20-7-10-22-23(15-20)31-14-4-13-30-22;/h7,10,15,18-19,21H,3-6,8-9,11-14,16-17H2,1-2H3,(H2,25,26,27);1H.

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

1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-2-[2-[cyclopropyl(methyl)amino]propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111868987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).