1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

C21H34N6O4 — CID 111187725

About 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111187725) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
• PubChem CID: 111187725
• Molecular Formula: C21H34N6O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.26
• IUPAC Name: 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
• SMILES: O=[N+]([O-])c1ccc(C/N=C(\NCCCN2CCOCC2)NCCN2CCOCC2)cc1
• InChI: InChI=1S/C21H34N6O4/c28-27(29)20-4-2-19(3-5-20)18-24-21(23-7-9-26-12-16-31-17-13-26)22-6-1-8-25-10-14-30-15-11-25/h2-5H,1,6-18H2,(H2,22,23,24)
• InChIKey: JJELKXNGJNPXEI-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 104.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?

The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111187725) is 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.

What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?

The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is O=[N+]([O-])c1ccc(C/N=C(\NCCCN2CCOCC2)NCCN2CCOCC2)cc1.

What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?

The InChIKey is JJELKXNGJNPXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4/c28-27(29)20-4-2-19(3-5-20)18-24-21(23-7-9-26-12-16-31-17-13-26)22-6-1-8-25-10-14-30-15-11-25/h2-5H,1,6-18H2,(H2,22,23,24).

What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?

1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 434.54 g/mol, XLogP of 0.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).