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

C25H34IN3O4 — CID 111861198

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111861198) has the molecular formula C25H34IN3O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111861198
• Molecular Formula: C25H34IN3O4
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.16
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: COc1cccc(C/N=C(\NCCCOCC2CC2)Nc2ccc3c(c2)OCCCO3)c1.I
• InChI: InChI=1S/C25H33N3O4.HI/c1-29-22-6-2-5-20(15-22)17-27-25(26-11-3-12-30-18-19-7-8-19)28-21-9-10-23-24(16-21)32-14-4-13-31-23;/h2,5-6,9-10,15-16,19H,3-4,7-8,11-14,17-18H2,1H3,(H2,26,27,28);1H
• InChIKey: AHRXBBKEJRMUIG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	4.85
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]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111861198) is 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is COc1cccc(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-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is AHRXBBKEJRMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.HI/c1-29-22-6-2-5-20(15-22)17-27-25(26-11-3-12-30-18-19-7-8-19)28-21-9-10-23-24(16-21)32-14-4-13-31-23;/h2,5-6,9-10,15-16,19H,3-4,7-8,11-14,17-18H2,1H3,(H2,26,27,28);1H.

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

1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111861198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).