2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide

C20H22ClN5O4 — CID 87020776

IUPAC2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN5O4/c1-22-20(28)15-12-14(26(29)30)6-7-18(15)25-10-8-24(9-11-25)13-19(27)23-17-5-3-2-4-16(17)21/h2-7,12H,8-11,13H2,1H3,(H,22,28)(H,23,27)
InChIKeyMEPJDCWUKAUGHC-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 87020776) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID87020776
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN5O4/c1-22-20(28)15-12-14(26(29)30)6-7-18(15)25-10-8-24(9-11-25)13-19(27)23-17-5-3-2-4-16(17)21/h2-7,12H,8-11,13H2,1H3,(H,22,28)(H,23,27)
InChIKeyMEPJDCWUKAUGHC-UHFFFAOYSA-N
XLogP2.37
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
N-(2-fluorophenyl)-2-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]acetamide
CID 133417299
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 133465660
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-(2-chlorophenyl)-2-[4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetamide
CID 55732995
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide (CID 87020776) is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is MEPJDCWUKAUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-22-20(28)15-12-14(26(29)30)6-7-18(15)25-10-8-24(9-11-25)13-19(27)23-17-5-3-2-4-16(17)21/h2-7,12H,8-11,13H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 431.88 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).