1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide

C16H21N3O4 — CID 2811678

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O4/c17-16(21)12-3-5-19(6-4-12)9-15(20)18-8-11-1-2-13-14(7-11)23-10-22-13/h1-2,7,12H,3-6,8-10H2,(H2,17,21)(H,18,20)
InChIKeyRNSLJOSVRLSMFA-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.23
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 2811678) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID2811678
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O4/c17-16(21)12-3-5-19(6-4-12)9-15(20)18-8-11-1-2-13-14(7-11)23-10-22-13/h1-2,7,12H,3-6,8-10H2,(H2,17,21)(H,18,20)
InChIKeyRNSLJOSVRLSMFA-UHFFFAOYSA-N
XLogP0.23
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide (CID 2811678) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is RNSLJOSVRLSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c17-16(21)12-3-5-19(6-4-12)9-15(20)18-8-11-1-2-13-14(7-11)23-10-22-13/h1-2,7,12H,3-6,8-10H2,(H2,17,21)(H,18,20).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 2811678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).