1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C21H33N5O — CID 111690640

About 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111690640) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
• PubChem CID: 111690640
• Molecular Formula: C21H33N5O
• Molecular Weight: 371.53 g/mol
• Exact Mass: 371.27
• IUPAC Name: 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCc1cnn(C)c1
• InChI: InChI=1S/C21H33N5O/c1-6-22-20(23-13-9-10-17-14-25-26(5)16-17)24-15-18-11-7-8-12-19(18)27-21(2,3)4/h7-8,11-12,14,16H,6,9-10,13,15H2,1-5H3,(H2,22,23,24)
• InChIKey: MZOJJIMHMXMBSN-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111690640) is 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\Cc1ccccc1OC(C)(C)C)NCCCc1cnn(C)c1.

What is the InChIKey of 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?

The InChIKey is MZOJJIMHMXMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-6-22-20(23-13-9-10-17-14-25-26(5)16-17)24-15-18-11-7-8-12-19(18)27-21(2,3)4/h7-8,11-12,14,16H,6,9-10,13,15H2,1-5H3,(H2,22,23,24).

What are the key properties of 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?

1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111690640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).