[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone

C17H24N4O3 — CID 2935079

IUPAC[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)16-6-5-14(21(23)24)13-15(16)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyMBRXEOWIRYGQIH-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.97
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone

[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 2935079) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID2935079
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)16-6-5-14(21(23)24)13-15(16)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyMBRXEOWIRYGQIH-UHFFFAOYSA-N
XLogP1.97
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone (CID 2935079) is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone is CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is MBRXEOWIRYGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)16-6-5-14(21(23)24)13-15(16)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone?
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 332.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2935079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).