N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

C17H19Cl2N5O3 — CID 120755599

IUPACN-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN5O3.ClH/c18-14-4-3-13(8-15(14)23(25)26)21-17(24)11-22-7-6-20-10-16(22)12-2-1-5-19-9-12;/h1-5,8-9,16,20H,6-7,10-11H2,(H,21,24);1H
InChIKeyUVZXXHUUQBWZAF-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.65
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (PubChem CID 120755599) has the molecular formula C17H19Cl2N5O3 and a molecular weight of 412.28 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
PubChem CID120755599
Molecular FormulaC17H19Cl2N5O3
Molecular Weight412.28 g/mol
Exact Mass411.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN5O3.ClH/c18-14-4-3-13(8-15(14)23(25)26)21-17(24)11-22-7-6-20-10-16(22)12-2-1-5-19-9-12;/h1-5,8-9,16,20H,6-7,10-11H2,(H,21,24);1H
InChIKeyUVZXXHUUQBWZAF-UHFFFAOYSA-N
XLogP2.65
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.65
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-(4-fluorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755246
N-(2,6-dichlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755673
N-(4-propan-2-ylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754746
N-(2-chlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755903
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754464
N-(2,4-dichlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755163
N-(2,3-dichlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754934
N-(2-chloro-4-fluorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754763
N-(2,6-dimethylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755901
N-(4-chloro-2-methylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755860
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754497

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (CID 120755599) is N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is Cl.O=C(CN1CCNCC1c1cccnc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The InChIKey is UVZXXHUUQBWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3.ClH/c18-14-4-3-13(8-15(14)23(25)26)21-17(24)11-22-7-6-20-10-16(22)12-2-1-5-19-9-12;/h1-5,8-9,16,20H,6-7,10-11H2,(H,21,24);1H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride has a molecular weight of 412.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 120755599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).