N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide

C17H19N5O3 — CID 2918860

IUPACN-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccnc1
InChIInChI=1S/C17H19N5O3/c23-17(14-2-1-7-18-12-14)19-13-20-8-10-21(11-9-20)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23)
InChIKeyLOLPZCITKKAMRG-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.50
Rot. Bonds5

About N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide

N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 2918860) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID2918860
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccnc1
InChIInChI=1S/C17H19N5O3/c23-17(14-2-1-7-18-12-14)19-13-20-8-10-21(11-9-20)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23)
InChIKeyLOLPZCITKKAMRG-UHFFFAOYSA-N
XLogP1.50
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.50
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'}

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Related Compounds

N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 17370149
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
N-[2-(4-nitrophenyl)ethyl]pyridine-3-carboxamide
CID 110294457
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4063090
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155565992
N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide
CID 139880359
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide (CID 2918860) is N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide is O=C(NCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccnc1.
What is the InChIKey of N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is LOLPZCITKKAMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-17(14-2-1-7-18-12-14)19-13-20-8-10-21(11-9-20)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23).
What are the key properties of N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide?
N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 2918860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).