6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide

C29H38N8O3 — CID 46219969

About 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide

6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 46219969) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
• PubChem CID: 46219969
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
• SMILES: CCN(CC)CCN1CCN(c2ccc(Nc3cc(NCc4cccc([N+](=O)[O-])c4)c(C(N)=O)cn3)cc2)CC1
• InChI: InChI=1S/C29H38N8O3/c1-3-34(4-2)12-13-35-14-16-36(17-15-35)24-10-8-23(9-11-24)33-28-19-27(26(21-32-28)29(30)38)31-20-22-6-5-7-25(18-22)37(39)40/h5-11,18-19,21H,3-4,12-17,20H2,1-2H3,(H2,30,38)(H2,31,32,33)
• InChIKey: WFUMCZQNMDAIKK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 132.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide (CID 46219969) is 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide is CCN(CC)CCN1CCN(c2ccc(Nc3cc(NCc4cccc([N+](=O)[O-])c4)c(C(N)=O)cn3)cc2)CC1.

What is the InChIKey of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?

The InChIKey is WFUMCZQNMDAIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-3-34(4-2)12-13-35-14-16-36(17-15-35)24-10-8-23(9-11-24)33-28-19-27(26(21-32-28)29(30)38)31-20-22-6-5-7-25(18-22)37(39)40/h5-11,18-19,21H,3-4,12-17,20H2,1-2H3,(H2,30,38)(H2,31,32,33).

What are the key properties of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide?

6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 46219969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).