N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide

C21H26N4O5 — CID 46381375

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCn1c(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O5/c1-3-25-18(11-19(26)23(2)21(25)28)24-8-6-15(7-9-24)20(27)22-12-14-4-5-16-17(10-14)30-13-29-16/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3,(H,22,27)
InChIKeyUVXDEDMBEOEYGG-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.83
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 46381375) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID46381375
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide
SMILESCCn1c(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H26N4O5/c1-3-25-18(11-19(26)23(2)21(25)28)24-8-6-15(7-9-24)20(27)22-12-14-4-5-16-17(10-14)30-13-29-16/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3,(H,22,27)
InChIKeyUVXDEDMBEOEYGG-UHFFFAOYSA-N
XLogP0.83
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide (CID 46381375) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide is CCn1c(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is UVXDEDMBEOEYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-3-25-18(11-19(26)23(2)21(25)28)24-8-6-15(7-9-24)20(27)22-12-14-4-5-16-17(10-14)30-13-29-16/h4-5,10-11,15H,3,6-9,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethyl-1-methyl-2,6-dioxopyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46381375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).