2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide

C22H25ClN2O4 — CID 27015953

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H25ClN2O4/c1-13-7-14(2)21(15(3)8-13)25-20(27)12-24-19(26)11-16-9-17(23)22-18(10-16)28-5-4-6-29-22/h7-10H,4-6,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBAZGHMSYYJAEHD-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.72
Rot. Bonds5

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide (PubChem CID 27015953) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
PubChem CID27015953
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H25ClN2O4/c1-13-7-14(2)21(15(3)8-13)25-20(27)12-24-19(26)11-16-9-17(23)22-18(10-16)28-5-4-6-29-22/h7-10H,4-6,11-12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBAZGHMSYYJAEHD-UHFFFAOYSA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27010123
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043821
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46664322
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27760430
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide (CID 27015953) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide is Cc1cc(C)c(NC(=O)CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
The InChIKey is BAZGHMSYYJAEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13-7-14(2)21(15(3)8-13)25-20(27)12-24-19(26)11-16-9-17(23)22-18(10-16)28-5-4-6-29-22/h7-10H,4-6,11-12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide has a molecular weight of 416.91 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide is sourced from PubChem (CID 27015953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).