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

C26H26N4O4 — CID 1057903

IUPACN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)c1
InChIInChI=1S/C26H26N4O4/c1-19-3-2-4-20(17-19)18-25(31)29-15-13-28(14-16-29)23-11-7-22(8-12-23)27-26(32)21-5-9-24(10-6-21)30(33)34/h2-12,17H,13-16,18H2,1H3,(H,27,32)
InChIKeyNOUBDUNGKKUBJQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.05
Rot. Bonds6

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

N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 1057903) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
PubChem CID1057903
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)c1
InChIInChI=1S/C26H26N4O4/c1-19-3-2-4-20(17-19)18-25(31)29-15-13-28(14-16-29)23-11-7-22(8-12-23)27-26(32)21-5-9-24(10-6-21)30(33)34/h2-12,17H,13-16,18H2,1H3,(H,27,32)
InChIKeyNOUBDUNGKKUBJQ-UHFFFAOYSA-N
XLogP4.05
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide (CID 1057903) is N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide is Cc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide?
The InChIKey is NOUBDUNGKKUBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-19-3-2-4-20(17-19)18-25(31)29-15-13-28(14-16-29)23-11-7-22(8-12-23)27-26(32)21-5-9-24(10-6-21)30(33)34/h2-12,17H,13-16,18H2,1H3,(H,27,32).
What are the key properties of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide?
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 458.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 1057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).