N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

C21H26N4O3 — CID 53102229

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C21H26N4O3/c1-14-5-8-22-21(23-14)25-9-6-16(7-10-25)20(26)24-15(2)17-3-4-18-19(13-17)28-12-11-27-18/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3,(H,24,26)
InChIKeyURFYABAFDHRYTD-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.65
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 53102229) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID53102229
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C21H26N4O3/c1-14-5-8-22-21(23-14)25-9-6-16(7-10-25)20(26)24-15(2)17-3-4-18-19(13-17)28-12-11-27-18/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3,(H,24,26)
InChIKeyURFYABAFDHRYTD-UHFFFAOYSA-N
XLogP2.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (CID 53102229) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)NC(C)c3ccc4c(c3)OCCO4)CC2)n1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is URFYABAFDHRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-5-8-22-21(23-14)25-9-6-16(7-10-25)20(26)24-15(2)17-3-4-18-19(13-17)28-12-11-27-18/h3-5,8,13,15-16H,6-7,9-12H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 53102229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).