1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C23H42IN5 — CID 111892172

About 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111892172) has the molecular formula C23H42IN5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111892172
• Molecular Formula: C23H42IN5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.25
• IUPAC Name: 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCCN(C)CC1)NCCc1ccc(C(C)(C)C)cc1.I
• InChI: InChI=1S/C23H41N5.HI/c1-6-24-22(26-14-17-28-16-7-15-27(5)18-19-28)25-13-12-20-8-10-21(11-9-20)23(2,3)4;/h8-11H,6-7,12-19H2,1-5H3,(H2,24,25,26);1H
• InChIKey: RFAKRTHVEJFVPN-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111892172) is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCCN(C)CC1)NCCc1ccc(C(C)(C)C)cc1.I.

What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is RFAKRTHVEJFVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5.HI/c1-6-24-22(26-14-17-28-16-7-15-27(5)18-19-28)25-13-12-20-8-10-21(11-9-20)23(2,3)4;/h8-11H,6-7,12-19H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 515.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111892172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).