N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide

C20H28N6O4 — CID 86916462

IUPACN-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCCN1CCC(n2nccc2NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4/c1-3-24-11-7-16(8-12-24)25-19(6-9-22-25)23-20(27)15-4-5-17(21-10-13-30-2)18(14-15)26(28)29/h4-6,9,14,16,21H,3,7-8,10-13H2,1-2H3,(H,23,27)
InChIKeyDGTWFRUJPDXHAL-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.76
Rot. Bonds9

About N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide

N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 86916462) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID86916462
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC NameN-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCCN1CCC(n2nccc2NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4/c1-3-24-11-7-16(8-12-24)25-19(6-9-22-25)23-20(27)15-4-5-17(21-10-13-30-2)18(14-15)26(28)29/h4-6,9,14,16,21H,3,7-8,10-13H2,1-2H3,(H,23,27)
InChIKeyDGTWFRUJPDXHAL-UHFFFAOYSA-N
XLogP2.76
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 86894060
4-(aminomethyl)-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]benzamide
CID 119836594
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689
5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride
CID 120640532
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 86916462) is N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide is CCN1CCC(n2nccc2NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is DGTWFRUJPDXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-3-24-11-7-16(8-12-24)25-19(6-9-22-25)23-20(27)15-4-5-17(21-10-13-30-2)18(14-15)26(28)29/h4-6,9,14,16,21H,3,7-8,10-13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 416.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 86916462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).