3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

C26H33N3O4 — CID 42849662

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)CCC1c1cccc(C)c1
InChIInChI=1S/C26H33N3O4/c1-3-4-12-27-26(31)29-16-21(9-10-22(29)20-7-5-6-18(2)13-20)25(30)28-15-19-8-11-23-24(14-19)33-17-32-23/h5-8,11,13-14,21-22H,3-4,9-10,12,15-17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyOZHBJXIWVQQNEV-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.30
Rot. Bonds7

About 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 42849662) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID42849662
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)CCC1c1cccc(C)c1
InChIInChI=1S/C26H33N3O4/c1-3-4-12-27-26(31)29-16-21(9-10-22(29)20-7-5-6-18(2)13-20)25(30)28-15-19-8-11-23-24(14-19)33-17-32-23/h5-8,11,13-14,21-22H,3-4,9-10,12,15-17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyOZHBJXIWVQQNEV-UHFFFAOYSA-N
XLogP4.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
CID 52510139
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 46067672
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908
6-(3-methylphenyl)-1-N-propan-2-yl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42849641
(3S,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328137
1-N-butyl-6-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 46041651
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17151856
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (CID 42849662) is 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is CCCCNC(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)CCC1c1cccc(C)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is OZHBJXIWVQQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-4-12-27-26(31)29-16-21(9-10-22(29)20-7-5-6-18(2)13-20)25(30)28-15-19-8-11-23-24(14-19)33-17-32-23/h5-8,11,13-14,21-22H,3-4,9-10,12,15-17H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 42849662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).