N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide

C20H30IN5O4 — CID 111346482

About N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111346482) has the molecular formula C20H30IN5O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111346482
• Molecular Formula: C20H30IN5O4
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCC(C(=O)N2CCOCC2)CC1.I
• InChI: InChI=1S/C20H29N5O4.HI/c1-2-21-20(22-15-16-4-3-5-18(14-16)25(27)28)24-8-6-17(7-9-24)19(26)23-10-12-29-13-11-23;/h3-5,14,17H,2,6-13,15H2,1H3,(H,21,22);1H
• InChIKey: SVYMLJXBFILKFS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 100.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111346482) is N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCC(C(=O)N2CCOCC2)CC1.I.

What is the InChIKey of N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is SVYMLJXBFILKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4.HI/c1-2-21-20(22-15-16-4-3-5-18(14-16)25(27)28)24-8-6-17(7-9-24)19(26)23-10-12-29-13-11-23;/h3-5,14,17H,2,6-13,15H2,1H3,(H,21,22);1H.

What are the key properties of N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide?

N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 531.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111346482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).