[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid

C22H30N2O7 — CID 24793347

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O3.C2H2O4/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;3-1(4)2(5)6/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNMYVIAYDWUCVLH-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.04
Rot. Bonds3

About [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 24793347) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
PubChem CID24793347
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O3.C2H2O4/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;3-1(4)2(5)6/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNMYVIAYDWUCVLH-UHFFFAOYSA-N
XLogP2.04
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
ethyl 1-[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 1539302
Methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinyl]acetate
CID 54703888
(R)-3-Benzo[1,3]dioxol-5-yl-3-({(R)-1-[3-(1-methyl-piperidin-4-yl)-propionyl]-piperidine-3-carbonyl}-amino)-propionic acid
CID 44366167
(R)-3-Benzo[1,3]dioxol-5-yl-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44366375
Ethyl 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarboxylate
CID 783485
1-(3-Benzo[1,3]dioxol-5-yl-acryloyl)-piperidine-4-carboxylic acid methyl ester
CID 787348
2-[2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2811605
6-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid
CID 2900992
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 670803
Ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-piperidinecarboxylate
CID 2838546
1-(1,3-Benzodioxole-5-carbonyl)piperidine-4-carboxylic acid
CID 2813438

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (CID 24793347) is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is CC1CCCN(C(=O)C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is NMYVIAYDWUCVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C2H2O4/c1-15-3-2-8-22(12-15)20(23)17-6-9-21(10-7-17)13-16-4-5-18-19(11-16)25-14-24-18;3-1(4)2(5)6/h4-5,11,15,17H,2-3,6-10,12-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 434.49 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 24793347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).