1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine

C22H39N5O2 — CID 111657488

About 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine (PubChem CID 111657488) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine
• PubChem CID: 111657488
• Molecular Formula: C22H39N5O2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.31
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCCN(C)c1ccccc1
• InChI: InChI=1S/C22H39N5O2/c1-4-23-21(25-18-22(2,28)19-27-14-16-29-17-15-27)24-12-8-9-13-26(3)20-10-6-5-7-11-20/h5-7,10-11,28H,4,8-9,12-19H2,1-3H3,(H2,23,24,25)
• InChIKey: NRHWCRAVNJBDJB-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine (CID 111657488) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCCN(C)c1ccccc1.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine?

The InChIKey is NRHWCRAVNJBDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-4-23-21(25-18-22(2,28)19-27-14-16-29-17-15-27)24-12-8-9-13-26(3)20-10-6-5-7-11-20/h5-7,10-11,28H,4,8-9,12-19H2,1-3H3,(H2,23,24,25).

What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine?

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine has a molecular weight of 405.59 g/mol, XLogP of 1.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine is sourced from PubChem (CID 111657488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).