N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide

C17H22N4O4 — CID 3220823

IUPACN-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c22-16(19-14-3-1-2-4-15(14)21(24)25)11-20-9-7-13(8-10-20)18-17(23)12-5-6-12/h1-4,12-13H,5-11H2,(H,18,23)(H,19,22)
InChIKeyLZYWAOAHHCJXLO-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.52
Rot. Bonds6

About N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 3220823) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID3220823
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c22-16(19-14-3-1-2-4-15(14)21(24)25)11-20-9-7-13(8-10-20)18-17(23)12-5-6-12/h1-4,12-13H,5-11H2,(H,18,23)(H,19,22)
InChIKeyLZYWAOAHHCJXLO-UHFFFAOYSA-N
XLogP1.52
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide (CID 3220823) is N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide is O=C(CN1CCC(NC(=O)C2CC2)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is LZYWAOAHHCJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-16(19-14-3-1-2-4-15(14)21(24)25)11-20-9-7-13(8-10-20)18-17(23)12-5-6-12/h1-4,12-13H,5-11H2,(H,18,23)(H,19,22).
What are the key properties of N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3220823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).