4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide

C27H30N4O3 — CID 23881568

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-21-7-10-23(11-8-21)28-27(32)22-9-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)5-6-20(25)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyHGRKEZRNAURBAR-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.35
Rot. Bonds6

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide (PubChem CID 23881568) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
PubChem CID23881568
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-21-7-10-23(11-8-21)28-27(32)22-9-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)5-6-20(25)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyHGRKEZRNAURBAR-UHFFFAOYSA-N
XLogP5.35
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.35
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-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
CID 23937573
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-(4-methylpiperazin-1-yl)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739279
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide (CID 23881568) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide is CCc1ccc(NC(=O)c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide?
The InChIKey is HGRKEZRNAURBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-21-7-10-23(11-8-21)28-27(32)22-9-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)5-6-20(25)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,28,32).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide has a molecular weight of 458.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 23881568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).