N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide

C20H22ClNO4 — CID 112821394

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C20H22ClNO4/c1-12-6-13(2)19(14(3)7-12)26-11-18(23)22-10-15-8-16(21)20-17(9-15)24-4-5-25-20/h6-9H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyUBCDSQOGBDLCGO-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.73
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide (PubChem CID 112821394) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
PubChem CID112821394
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C20H22ClNO4/c1-12-6-13(2)19(14(3)7-12)26-11-18(23)22-10-15-8-16(21)20-17(9-15)24-4-5-25-20/h6-9H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyUBCDSQOGBDLCGO-UHFFFAOYSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 78867480
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
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-(3-methylphenoxy)propanamide
CID 78867722
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 78867396
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043821
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide (CID 112821394) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The InChIKey is UBCDSQOGBDLCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-12-6-13(2)19(14(3)7-12)26-11-18(23)22-10-15-8-16(21)20-17(9-15)24-4-5-25-20/h6-9H,4-5,10-11H2,1-3H3,(H,22,23).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide has a molecular weight of 375.85 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 112821394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).