5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide

C25H36ClN3O5 — CID 19461877

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide (PubChem CID 19461877) has the molecular formula C25H36ClN3O5 and a molecular weight of 494.03 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide
• PubChem CID: 19461877
• Molecular Formula: C25H36ClN3O5
• Molecular Weight: 494.03 g/mol
• Exact Mass: 493.23
• IUPAC Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide
• SMILES: CCCCCN(CCCCC)CC(C)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C25H36ClN3O5/c1-4-6-8-14-28(15-9-7-5-2)17-19(3)27-25(30)24-13-11-21(34-24)18-33-23-12-10-20(29(31)32)16-22(23)26/h10-13,16,19H,4-9,14-15,17-18H2,1-3H3,(H,27,30)
• InChIKey: RCAMIPONAFFFJR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.03
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide (CID 19461877) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide is CCCCCN(CCCCC)CC(C)NC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide?

The InChIKey is RCAMIPONAFFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O5/c1-4-6-8-14-28(15-9-7-5-2)17-19(3)27-25(30)24-13-11-21(34-24)18-33-23-12-10-20(29(31)32)16-22(23)26/h10-13,16,19H,4-9,14-15,17-18H2,1-3H3,(H,27,30).

What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide?

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide has a molecular weight of 494.03 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(dipentylamino)propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19461877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).