2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide

C16H22ClN5O4 — CID 36888971

IUPAC2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H22ClN5O4/c1-2-18-15(23)10-20-5-7-21(8-6-20)11-16(24)19-14-4-3-12(22(25)26)9-13(14)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,23)(H,19,24)
InChIKeyDDFSWFBQCKRVER-UHFFFAOYSA-N
MW383.84 g/mol
LogP0.94
Rot. Bonds7

About 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 36888971) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID36888971
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Name2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H22ClN5O4/c1-2-18-15(23)10-20-5-7-21(8-6-20)11-16(24)19-14-4-3-12(22(25)26)9-13(14)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,23)(H,19,24)
InChIKeyDDFSWFBQCKRVER-UHFFFAOYSA-N
XLogP0.94
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-[4-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36894666
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 46687858
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847003
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide (CID 36888971) is 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is DDFSWFBQCKRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-2-18-15(23)10-20-5-7-21(8-6-20)11-16(24)19-14-4-3-12(22(25)26)9-13(14)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,23)(H,19,24).
What are the key properties of 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 383.84 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 36888971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).