N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

C24H21ClN4O4 — CID 2949086

IUPACN-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O4/c25-19-10-8-17(9-11-19)24(31)28-14-12-27(13-15-28)22-7-2-1-6-21(22)26-23(30)18-4-3-5-20(16-18)29(32)33/h1-11,16H,12-15H2,(H,26,30)
InChIKeyIHXMTLZMMJMLFX-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.46
Rot. Bonds5

About N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 2949086) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
PubChem CID2949086
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC NameN-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O4/c25-19-10-8-17(9-11-19)24(31)28-14-12-27(13-15-28)22-7-2-1-6-21(22)26-23(30)18-4-3-5-20(16-18)29(32)33/h1-11,16H,12-15H2,(H,26,30)
InChIKeyIHXMTLZMMJMLFX-UHFFFAOYSA-N
XLogP4.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 2949086) is N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is IHXMTLZMMJMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c25-19-10-8-17(9-11-19)24(31)28-14-12-27(13-15-28)22-7-2-1-6-21(22)26-23(30)18-4-3-5-20(16-18)29(32)33/h1-11,16H,12-15H2,(H,26,30).
What are the key properties of N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 464.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2949086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).