N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

C19H22N4O3 — CID 649649

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24)
InChIKeyREJJEVDRSBRWGS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 649649) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID649649
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24)
InChIKeyREJJEVDRSBRWGS-UHFFFAOYSA-N
XLogP2.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (CID 649649) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is REJJEVDRSBRWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.05, 4 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)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).