2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide

C20H22ClNO3 — CID 43052335

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
SMILESCCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1C
InChIInChI=1S/C20H22ClNO3/c1-3-22(17-8-5-4-7-14(17)2)19(23)13-15-11-16(21)20-18(12-15)24-9-6-10-25-20/h4-5,7-8,11-12H,3,6,9-10,13H2,1-2H3
InChIKeyYAYHYIIFLXDHOO-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.41
Rot. Bonds4

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide (PubChem CID 43052335) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
PubChem CID43052335
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
SMILESCCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1C
InChIInChI=1S/C20H22ClNO3/c1-3-22(17-8-5-4-7-14(17)2)19(23)13-15-11-16(21)20-18(12-15)24-9-6-10-25-20/h4-5,7-8,11-12H,3,6,9-10,13H2,1-2H3
InChIKeyYAYHYIIFLXDHOO-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
CID 31978276
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55445888
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39442295
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide (CID 43052335) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide is CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1C.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide?
The InChIKey is YAYHYIIFLXDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-3-22(17-8-5-4-7-14(17)2)19(23)13-15-11-16(21)20-18(12-15)24-9-6-10-25-20/h4-5,7-8,11-12H,3,6,9-10,13H2,1-2H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide has a molecular weight of 359.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 43052335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).