N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C₁₈H₁₉ClN₄O₄ — CID 3871737

About N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 3871737) has the molecular formula C₁₈H₁₉ClN₄O₄ and a molecular weight of 390.83 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 3871737
• Molecular Formula: C₁₈H₁₉ClN₄O₄
• Molecular Weight: 390.83 g/mol
• Exact Mass: 390.11
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C18H19ClN4O4/c1-27-17-7-2-13(19)12-16(17)20-18(24)22-10-8-21(9-11-22)14-3-5-15(6-4-14)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)
• InChIKey: LZTCFVYYMCWRQE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.83
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 3871737) is N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?

The InChIKey is LZTCFVYYMCWRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-27-17-7-2-13(19)12-16(17)20-18(24)22-10-8-21(9-11-22)14-3-5-15(6-4-14)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?

N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 390.83 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3871737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3871737 — identifiers, structure, computed properties (public domain)

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