1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C18H30IN5O4 — CID 111494457

About 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111494457) has the molecular formula C18H30IN5O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111494457
• Molecular Formula: C18H30IN5O4
• Molecular Weight: 507.37 g/mol
• Exact Mass: 507.13
• IUPAC Name: 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1.I
• InChI: InChI=1S/C18H29N5O4.HI/c1-26-12-2-7-19-18(20-8-9-22-10-13-27-14-11-22)21-15-16-3-5-17(6-4-16)23(24)25;/h3-6H,2,7-15H2,1H3,(H2,19,20,21);1H
• InChIKey: ZKDPOFIAGMUGDC-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111494457) is 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1.I.

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

The InChIKey is ZKDPOFIAGMUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4.HI/c1-26-12-2-7-19-18(20-8-9-22-10-13-27-14-11-22)21-15-16-3-5-17(6-4-16)23(24)25;/h3-6H,2,7-15H2,1H3,(H2,19,20,21);1H.

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

1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 507.37 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111494457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).