2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide

C21H23ClN2O5 — CID 55445995

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1C
InChIInChI=1S/C21H23ClN2O5/c1-13-4-5-16(8-14(13)2)29-12-20(26)24-23-19(25)11-15-9-17(22)21-18(10-15)27-6-3-7-28-21/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWODMVKTYHXEZEM-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.89
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide (PubChem CID 55445995) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
PubChem CID55445995
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1C
InChIInChI=1S/C21H23ClN2O5/c1-13-4-5-16(8-14(13)2)29-12-20(26)24-23-19(25)11-15-9-17(22)21-18(10-15)27-6-3-7-28-21/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWODMVKTYHXEZEM-UHFFFAOYSA-N
XLogP2.89
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24543065
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 134037611
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide (CID 55445995) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide is Cc1ccc(OCC(=O)NNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1C.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
The InChIKey is WODMVKTYHXEZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13-4-5-16(8-14(13)2)29-12-20(26)24-23-19(25)11-15-9-17(22)21-18(10-15)27-6-3-7-28-21/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide has a molecular weight of 418.88 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 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'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 55445995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).