N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

C21H26N4O3 — CID 55558255

IUPACN-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)C1CCCN(c3ncccn3)C1)OC(C)C2
InChIInChI=1S/C21H26N4O3/c1-3-27-19-11-16-10-14(2)28-18(16)12-17(19)24-20(26)15-6-4-9-25(13-15)21-22-7-5-8-23-21/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,24,26)
InChIKeyUTJXWOSDJIMHEF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.05
Rot. Bonds5

About N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 55558255) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID55558255
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)C1CCCN(c3ncccn3)C1)OC(C)C2
InChIInChI=1S/C21H26N4O3/c1-3-27-19-11-16-10-14(2)28-18(16)12-17(19)24-20(26)15-6-4-9-25(13-15)21-22-7-5-8-23-21/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,24,26)
InChIKeyUTJXWOSDJIMHEF-UHFFFAOYSA-N
XLogP3.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 55558255) is N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is CCOc1cc2c(cc1NC(=O)C1CCCN(c3ncccn3)C1)OC(C)C2.
What is the InChIKey of N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is UTJXWOSDJIMHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-27-19-11-16-10-14(2)28-18(16)12-17(19)24-20(26)15-6-4-9-25(13-15)21-22-7-5-8-23-21/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3,(H,24,26).
What are the key properties of N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 55558255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).