N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide

C13H17ClN4O3 — CID 2892723

IUPACN-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H17ClN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-12-3-2-10(18(20)21)8-11(12)14/h2-3,8H,4-7,9H2,1H3,(H,15,19)
InChIKeyOWAWCKZAKWSVSQ-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.43
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide

N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 2892723) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID2892723
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H17ClN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-12-3-2-10(18(20)21)8-11(12)14/h2-3,8H,4-7,9H2,1H3,(H,15,19)
InChIKeyOWAWCKZAKWSVSQ-UHFFFAOYSA-N
XLogP1.43
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.43
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

2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
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-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847003
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
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-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide (CID 2892723) is N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is OWAWCKZAKWSVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-12-3-2-10(18(20)21)8-11(12)14/h2-3,8H,4-7,9H2,1H3,(H,15,19).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 312.76 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2892723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).