1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H30IN5O4 — CID 111767112

About 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111767112) has the molecular formula C19H30IN5O4 and a molecular weight of 519.38 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111767112
• Molecular Formula: C19H30IN5O4
• Molecular Weight: 519.38 g/mol
• Exact Mass: 519.13
• IUPAC Name: 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C19H29N5O4.HI/c1-28-14-4-11-21-19(20-10-3-13-23-12-2-5-18(23)25)22-15-16-6-8-17(9-7-16)24(26)27;/h6-9H,2-5,10-15H2,1H3,(H2,20,21,22);1H
• InChIKey: RWMLJIGDLZFEPY-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
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'}, {'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)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111767112) is 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCN1CCCC1=O.I.

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

The InChIKey is RWMLJIGDLZFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4.HI/c1-28-14-4-11-21-19(20-10-3-13-23-12-2-5-18(23)25)22-15-16-6-8-17(9-7-16)24(26)27;/h6-9H,2-5,10-15H2,1H3,(H2,20,21,22);1H.

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

1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 519.38 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111767112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).