N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide

C18H21N5O3 — CID 172594290

IUPACN-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
SMILESO=C(NCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1
InChIInChI=1S/C18H21N5O3/c24-18(17-6-1-2-7-19-17)20-8-9-21-10-12-22(13-11-21)15-4-3-5-16(14-15)23(25)26/h1-7,14H,8-13H2,(H,20,24)
InChIKeyLVHBUGGKGBEAMA-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.54
Rot. Bonds6

About N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide

N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide (PubChem CID 172594290) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
PubChem CID172594290
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
SMILESO=C(NCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1
InChIInChI=1S/C18H21N5O3/c24-18(17-6-1-2-7-19-17)20-8-9-21-10-12-22(13-11-21)15-4-3-5-16(14-15)23(25)26/h1-7,14H,8-13H2,(H,20,24)
InChIKeyLVHBUGGKGBEAMA-UHFFFAOYSA-N
XLogP1.54
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide (CID 172594290) is N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide is O=C(NCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1.
What is the InChIKey of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is LVHBUGGKGBEAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(17-6-1-2-7-19-17)20-8-9-21-10-12-22(13-11-21)15-4-3-5-16(14-15)23(25)26/h1-7,14H,8-13H2,(H,20,24).
What are the key properties of N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide?
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-nitrophenyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172594290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).