1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

C23H40IN3O3 — CID 111800081

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111800081) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111800081
• Molecular Formula: C23H40IN3O3
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.21
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCCOC1C(C)C.I
• InChI: InChI=1S/C23H39N3O3.HI/c1-5-28-14-7-13-24-23(25-16-19-9-11-21(27-4)12-10-19)26-17-20-8-6-15-29-22(20)18(2)3;/h9-12,18,20,22H,5-8,13-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: KVDGQGAFTXZRPQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	4.23
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-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (CID 111800081) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCCOC1C(C)C.I.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is KVDGQGAFTXZRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-5-28-14-7-13-24-23(25-16-19-9-11-21(27-4)12-10-19)26-17-20-8-6-15-29-22(20)18(2)3;/h9-12,18,20,22H,5-8,13-17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111800081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).