N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide

C20H21N3O5 — CID 4593674

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H21N3O5/c24-20(21-12-14-4-7-18-19(10-14)28-13-27-18)16-11-15(23(25)26)5-6-17(16)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)
InChIKeyXGKPNPUBIREAAL-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.24
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 4593674) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID4593674
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H21N3O5/c24-20(21-12-14-4-7-18-19(10-14)28-13-27-18)16-11-15(23(25)26)5-6-17(16)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)
InChIKeyXGKPNPUBIREAAL-UHFFFAOYSA-N
XLogP3.24
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 4593674) is N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is XGKPNPUBIREAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-20(21-12-14-4-7-18-19(10-14)28-13-27-18)16-11-15(23(25)26)5-6-17(16)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 383.40 g/mol, XLogP of 3.24, 5 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-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 4593674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).