N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

C21H24ClN5O4 — CID 25408858

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN5O4/c1-24(14-20(28)23-19-5-3-2-4-18(19)22)21(29)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)27(30)31/h2-9H,10-15H2,1H3,(H,23,28)
InChIKeyRFULICQRHGOECN-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.47
Rot. Bonds7

About N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 25408858) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID25408858
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24ClN5O4/c1-24(14-20(28)23-19-5-3-2-4-18(19)22)21(29)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)27(30)31/h2-9H,10-15H2,1H3,(H,23,28)
InChIKeyRFULICQRHGOECN-UHFFFAOYSA-N
XLogP2.47
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide 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-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17486565
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-N-methylacetamide
CID 55828625
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38523304
ethyl 1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931239
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590785
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2,6-dimethylmorpholin-4-yl)-N-methylacetamide
CID 51170480
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9347535
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17493433
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (CID 25408858) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is RFULICQRHGOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-24(14-20(28)23-19-5-3-2-4-18(19)22)21(29)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)27(30)31/h2-9H,10-15H2,1H3,(H,23,28).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 445.91 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 25408858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).