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

C27H30N4O3 — CID 23937573

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O3/c1-4-21-7-5-6-8-23(21)28-27(32)22-11-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)9-10-20(25)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyLHOAGJCGJSKQMW-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.35
Rot. Bonds6

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

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide (PubChem CID 23937573) 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-(2-ethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
PubChem CID23937573
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide
SMILESCCc1ccccc1NC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H30N4O3/c1-4-21-7-5-6-8-23(21)28-27(32)22-11-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)9-10-20(25)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyLHOAGJCGJSKQMW-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-(4-ethylphenyl)-3-nitrobenzamide
CID 23881568
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide (CID 23937573) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide is CCc1ccccc1NC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-ethylphenyl)-3-nitrobenzamide?
The InChIKey is LHOAGJCGJSKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-21-7-5-6-8-23(21)28-27(32)22-11-12-24(26(18-22)31(33)34)29-13-15-30(16-14-29)25-17-19(2)9-10-20(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-(2-ethylphenyl)-3-nitrobenzamide?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-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-(2-ethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 23937573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).