2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide

C18H18ClNO3 — CID 51276808

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)11-20-17(21)10-14-8-15(19)18-16(9-14)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyHSJGAQQGHVXISM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.28
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 51276808) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID51276808
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)11-20-17(21)10-14-8-15(19)18-16(9-14)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)
InChIKeyHSJGAQQGHVXISM-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 38401142
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18155595
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112821394
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 51276808) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HSJGAQQGHVXISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)11-20-17(21)10-14-8-15(19)18-16(9-14)22-6-7-23-18/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 331.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 51276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).