1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111981028

About 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111981028) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111981028
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(O)COCC1CC1.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-2-21-20(23-11-18(25)14-26-12-15-8-9-15)22-10-17-13-27-19(24-17)16-6-4-3-5-7-16;/h3-7,13,15,18,25H,2,8-12,14H2,1H3,(H2,21,22,23);1H
• InChIKey: QIQINBIZDFYVNN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111981028) is 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(O)COCC1CC1.I.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is QIQINBIZDFYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-2-21-20(23-11-18(25)14-26-12-15-8-9-15)22-10-17-13-27-19(24-17)16-6-4-3-5-7-16;/h3-7,13,15,18,25H,2,8-12,14H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111981028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).