2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C₂₂H₃₃N₅O₂ — CID 111808318

About 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111808318) has the molecular formula C₂₂H₃₃N₅O₂ and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

• Compound Name: 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
• PubChem CID: 111808318
• Molecular Formula: C₂₂H₃₃N₅O₂
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.26
• IUPAC Name: 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
• SMILES: Cc1nc(CN2CCC(C/N=C(\N)Nc3ccc(OC(C)C)cc3)CC2)oc1C
• InChI: InChI=1S/C22H33N5O2/c1-15(2)28-20-7-5-19(6-8-20)26-22(23)24-13-18-9-11-27(12-10-18)14-21-25-16(3)17(4)29-21/h5-8,15,18H,9-14H2,1-4H3,(H3,23,24,26)
• InChIKey: DKMPXRGAIJZXNA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	3.72
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?

The IUPAC name of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111808318) is 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

What is the SMILES notation for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?

The canonical SMILES for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1nc(CN2CCC(C/N=C(\N)Nc3ccc(OC(C)C)cc3)CC2)oc1C.

What is the InChIKey of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?

The InChIKey is DKMPXRGAIJZXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15(2)28-20-7-5-19(6-8-20)26-22(23)24-13-18-9-11-27(12-10-18)14-21-25-16(3)17(4)29-21/h5-8,15,18H,9-14H2,1-4H3,(H3,23,24,26).

What are the key properties of 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?

2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111808318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111808318 — identifiers, structure, computed properties (public domain)

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