2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H37IN6O3 — CID 111885716

About 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111885716) has the molecular formula C21H37IN6O3 and a molecular weight of 548.47 g/mol. Its IUPAC name is 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111885716
• Molecular Formula: C21H37IN6O3
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H36N6O3.HI/c1-6-26(7-2)14-8-9-17(3)24-21(23-16-20(28)25(4)5)22-15-18-10-12-19(13-11-18)27(29)30;/h10-13,17H,6-9,14-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: QVUSJNKHJKVMMG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 103.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
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 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111885716) is 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is QVUSJNKHJKVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O3.HI/c1-6-26(7-2)14-8-9-17(3)24-21(23-16-20(28)25(4)5)22-15-18-10-12-19(13-11-18)27(29)30;/h10-13,17H,6-9,14-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111885716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).