2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide

C24H21Cl3N4O3 — CID 5188080

About 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide

2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide (PubChem CID 5188080) has the molecular formula C24H21Cl3N4O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide
• PubChem CID: 5188080
• Molecular Formula: C24H21Cl3N4O3
• Molecular Weight: 519.82 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C24H21Cl3N4O3/c25-20-4-2-1-3-16(20)15-29-9-11-30(12-10-29)23-8-5-17(13-22(23)27)28-24(32)19-14-18(31(33)34)6-7-21(19)26/h1-8,13-14H,9-12,15H2,(H,28,32)
• InChIKey: WSJIGGJWHRFWFJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.82
LogP ≤ 5	6.13
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 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide (CID 5188080) is 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide?

The InChIKey is WSJIGGJWHRFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N4O3/c25-20-4-2-1-3-16(20)15-29-9-11-30(12-10-29)23-8-5-17(13-22(23)27)28-24(32)19-14-18(31(33)34)6-7-21(19)26/h1-8,13-14H,9-12,15H2,(H,28,32).

What are the key properties of 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide?

2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide has a molecular weight of 519.82 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrobenzamide is sourced from PubChem (CID 5188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).