1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C20H32IN5O2 — CID 109431524

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109431524) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109431524
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCC(c1ccc(OC)cc1)N(C)C.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-7-21-20(23-13-19-24-14(2)15(3)27-19)22-12-18(25(4)5)16-8-10-17(26-6)11-9-16;/h8-11,18H,7,12-13H2,1-6H3,(H2,21,22,23);1H
• InChIKey: KBXHINIQKSLPMA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109431524) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(c1ccc(OC)cc1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is KBXHINIQKSLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-7-21-20(23-13-19-24-14(2)15(3)27-19)22-12-18(25(4)5)16-8-10-17(26-6)11-9-16;/h8-11,18H,7,12-13H2,1-6H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109431524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).