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

C22H25N3O5 — CID 4012930

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25N3O5/c1-14-7-15(2)12-24(11-14)18-5-4-17(9-19(18)25(27)28)22(26)23-10-16-3-6-20-21(8-16)30-13-29-20/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,23,26)
InChIKeyFCMXGGAKHCOMNR-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.74
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4012930) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID4012930
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25N3O5/c1-14-7-15(2)12-24(11-14)18-5-4-17(9-19(18)25(27)28)22(26)23-10-16-3-6-20-21(8-16)30-13-29-20/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,23,26)
InChIKeyFCMXGGAKHCOMNR-UHFFFAOYSA-N
XLogP3.74
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.74
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-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide (CID 4012930) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide is CC1CC(C)CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is FCMXGGAKHCOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-7-15(2)12-24(11-14)18-5-4-17(9-19(18)25(27)28)22(26)23-10-16-3-6-20-21(8-16)30-13-29-20/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 411.46 g/mol, XLogP of 3.74, 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)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4012930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).