1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C19H29N5O2 — CID 111216747

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111216747) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
• PubChem CID: 111216747
• Molecular Formula: C19H29N5O2
• Molecular Weight: 359.47 g/mol
• Exact Mass: 359.23
• IUPAC Name: 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccccc1OC)NCCCc1nc(C(C)C)no1
• InChI: InChI=1S/C19H29N5O2/c1-5-20-19(22-13-15-9-6-7-10-16(15)25-4)21-12-8-11-17-23-18(14(2)3)24-26-17/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H2,20,21,22)
• InChIKey: QQUYVGYLXUOSMB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111216747) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCCc1nc(C(C)C)no1.

What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

The InChIKey is QQUYVGYLXUOSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-5-20-19(22-13-15-9-6-7-10-16(15)25-4)21-12-8-11-17-23-18(14(2)3)24-26-17/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H2,20,21,22).

What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111216747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).