N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C20H21N3O5 — CID 5042313

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O5/c1-13-6-8-22(9-7-13)16-4-2-14(10-17(16)23(25)26)20(24)21-15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)
InChIKeyBLEXXZVWXZWESJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.81
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 5042313) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID5042313
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O5/c1-13-6-8-22(9-7-13)16-4-2-14(10-17(16)23(25)26)20(24)21-15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)
InChIKeyBLEXXZVWXZWESJ-UHFFFAOYSA-N
XLogP3.81
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.81
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-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 5042313) is N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is BLEXXZVWXZWESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-6-8-22(9-7-13)16-4-2-14(10-17(16)23(25)26)20(24)21-15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 5042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).