1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C22H39N5O2S — CID 111691872

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111691872) has the molecular formula C22H39N5O2S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
• PubChem CID: 111691872
• Molecular Formula: C22H39N5O2S
• Molecular Weight: 437.65 g/mol
• Exact Mass: 437.28
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C22H39N5O2S/c1-18(2)27(19(3)4)16-8-13-24-22(23-5)25-17-20-9-11-21(12-10-20)30(28,29)26-14-6-7-15-26/h9-12,18-19H,6-8,13-17H2,1-5H3,(H2,23,24,25)
• InChIKey: LTPISKNJKHSGQH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.65
LogP ≤ 5	2.64
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111691872) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?

The InChIKey is LTPISKNJKHSGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S/c1-18(2)27(19(3)4)16-8-13-24-22(23-5)25-17-20-9-11-21(12-10-20)30(28,29)26-14-6-7-15-26/h9-12,18-19H,6-8,13-17H2,1-5H3,(H2,23,24,25).

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 437.65 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111691872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).