N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide

C22H32N4O5S — CID 54464719

About N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide (PubChem CID 54464719) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide
• PubChem CID: 54464719
• Molecular Formula: C22H32N4O5S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide
• SMILES: COCCOc1ccc(C/N=C(\C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)o2)cc1
• InChI: InChI=1S/C22H32N4O5S/c1-25(2)15-20-8-9-21(31-20)17-32-13-10-23-22(16-26(27)28)24-14-18-4-6-19(7-5-18)30-12-11-29-3/h4-9H,10-17H2,1-3H3,(H,23,24)
• InChIKey: XEAOLMSFALQDKH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide?

The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide (CID 54464719) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide.

What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide?

The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide is COCCOc1ccc(C/N=C(\C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)o2)cc1.

What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide?

The InChIKey is XEAOLMSFALQDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-25(2)15-20-8-9-21(31-20)17-32-13-10-23-22(16-26(27)28)24-14-18-4-6-19(7-5-18)30-12-11-29-3/h4-9H,10-17H2,1-3H3,(H,23,24).

What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide?

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide has a molecular weight of 464.59 g/mol, XLogP of 3.06, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide is sourced from PubChem (CID 54464719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).