N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide

C24H24N4O3 — CID 139916933

IUPACN-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N4O3/c29-24(20-10-12-21(13-11-20)28(30)31)25-22-8-4-5-9-23(22)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,25,29)
InChIKeyPVMSOZCXPYEIJX-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.17
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide

N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 139916933) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
PubChem CID139916933
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N4O3/c29-24(20-10-12-21(13-11-20)28(30)31)25-22-8-4-5-9-23(22)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,25,29)
InChIKeyPVMSOZCXPYEIJX-UHFFFAOYSA-N
XLogP4.17
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.17
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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Related Compounds

4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
N-(2-piperidin-1-ylphenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560100
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide (CID 139916933) is N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is PVMSOZCXPYEIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-24(20-10-12-21(13-11-20)28(30)31)25-22-8-4-5-9-23(22)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,25,29).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 416.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 139916933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).