2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide

C16H16ClN3O3 — CID 45230881

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide
SMILESCC(NC(=O)Cc1cc2c(cc1Cl)OCCO2)c1ccncn1
InChIInChI=1S/C16H16ClN3O3/c1-10(13-2-3-18-9-19-13)20-16(21)7-11-6-14-15(8-12(11)17)23-5-4-22-14/h2-3,6,8-10H,4-5,7H2,1H3,(H,20,21)
InChIKeyBYZJFCFCYONGDE-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.32
Rot. Bonds4

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide (PubChem CID 45230881) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide
PubChem CID45230881
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide
SMILESCC(NC(=O)Cc1cc2c(cc1Cl)OCCO2)c1ccncn1
InChIInChI=1S/C16H16ClN3O3/c1-10(13-2-3-18-9-19-13)20-16(21)7-11-6-14-15(8-12(11)17)23-5-4-22-14/h2-3,6,8-10H,4-5,7H2,1H3,(H,20,21)
InChIKeyBYZJFCFCYONGDE-UHFFFAOYSA-N
XLogP2.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide (CID 45230881) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide is CC(NC(=O)Cc1cc2c(cc1Cl)OCCO2)c1ccncn1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide?
The InChIKey is BYZJFCFCYONGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10(13-2-3-18-9-19-13)20-16(21)7-11-6-14-15(8-12(11)17)23-5-4-22-14/h2-3,6,8-10H,4-5,7H2,1H3,(H,20,21).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide has a molecular weight of 333.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1-pyrimidin-4-ylethyl)acetamide is sourced from PubChem (CID 45230881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).