1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C22H32IN5O — CID 111590734

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590734) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590734
• Molecular Formula: C22H32IN5O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(CC1CC1)C1CC1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C22H31N5O.HI/c1-16-3-7-18(8-4-16)21-26-19(15-28-21)13-25-22(23-2)24-11-12-27(20-9-10-20)14-17-5-6-17;/h3-4,7-8,15,17,20H,5-6,9-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: HXLSGSVKXLGLEC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590734) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is HXLSGSVKXLGLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-16-3-7-18(8-4-16)21-26-19(15-28-21)13-25-22(23-2)24-11-12-27(20-9-10-20)14-17-5-6-17;/h3-4,7-8,15,17,20H,5-6,9-14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).