1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C18H30Cl2IN5 — CID 111197497

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111197497) has the molecular formula C18H30Cl2IN5 and a molecular weight of 514.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111197497
• Molecular Formula: C18H30Cl2IN5
• Molecular Weight: 514.28 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(Cl)cc1Cl.I
• InChI: InChI=1S/C18H29Cl2N5.HI/c1-21-18(23-14-15-5-6-16(19)13-17(15)20)22-7-3-9-25-10-4-8-24(2)11-12-25;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: XDYCMKNVDCYYJK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.28
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111197497) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCN(C)CC1)NCc1ccc(Cl)cc1Cl.I.

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

The InChIKey is XDYCMKNVDCYYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl2N5.HI/c1-21-18(23-14-15-5-6-16(19)13-17(15)20)22-7-3-9-25-10-4-8-24(2)11-12-25;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H.

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

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 514.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111197497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).