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

C22H26ClNO5 — CID 55806926

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
SMILESCCOCCOCc1cccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C22H26ClNO5/c1-2-26-9-10-27-15-16-5-3-6-18(11-16)24-21(25)14-17-12-19(23)22-20(13-17)28-7-4-8-29-22/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3,(H,24,25)
InChIKeyPOVYVBSODGOVSL-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.24
Rot. Bonds9

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide (PubChem CID 55806926) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
PubChem CID55806926
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
SMILESCCOCCOCc1cccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C22H26ClNO5/c1-2-26-9-10-27-15-16-5-3-6-18(11-16)24-21(25)14-17-12-19(23)22-20(13-17)28-7-4-8-29-22/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3,(H,24,25)
InChIKeyPOVYVBSODGOVSL-UHFFFAOYSA-N
XLogP4.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55806733
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 39171394
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-ethoxyacetamide
CID 47129259
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27286277
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
CID 51111102
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957420
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
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-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide (CID 55806926) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide is CCOCCOCc1cccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide?
The InChIKey is POVYVBSODGOVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-2-26-9-10-27-15-16-5-3-6-18(11-16)24-21(25)14-17-12-19(23)22-20(13-17)28-7-4-8-29-22/h3,5-6,11-13H,2,4,7-10,14-15H2,1H3,(H,24,25).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide has a molecular weight of 419.91 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3-(2-ethoxyethoxymethyl)phenyl]acetamide is sourced from PubChem (CID 55806926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).