N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide

C25H24N2O5 — CID 25470974

IUPACN'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide
SMILESO=C(COc1ccccc1Cc1ccccc1)NNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O5/c28-24(17-32-21-10-5-4-9-19(21)15-18-7-2-1-3-8-18)26-27-25(29)20-11-12-22-23(16-20)31-14-6-13-30-22/h1-5,7-12,16H,6,13-15,17H2,(H,26,28)(H,27,29)
InChIKeyMKRAQSXSWKITFG-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.28
Rot. Bonds6

About N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide

N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide (PubChem CID 25470974) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide
PubChem CID25470974
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC NameN'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide
SMILESO=C(COc1ccccc1Cc1ccccc1)NNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H24N2O5/c28-24(17-32-21-10-5-4-9-19(21)15-18-7-2-1-3-8-18)26-27-25(29)20-11-12-22-23(16-20)31-14-6-13-30-22/h1-5,7-12,16H,6,13-15,17H2,(H,26,28)(H,27,29)
InChIKeyMKRAQSXSWKITFG-UHFFFAOYSA-N
XLogP3.28
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.28
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
N'-[2-(2-benzylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 7536084
N'-[2-(4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2094448
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
5-chloro-N'-[2-(2-ethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 55363178
6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide
CID 26259289
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55935949
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-fluorophenyl)acetohydrazide
CID 27225851
N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
CID 4830331
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide?
The IUPAC name of N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide (CID 25470974) is N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide.
What is the SMILES notation for N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide?
The canonical SMILES for N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide is O=C(COc1ccccc1Cc1ccccc1)NNC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide?
The InChIKey is MKRAQSXSWKITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c28-24(17-32-21-10-5-4-9-19(21)15-18-7-2-1-3-8-18)26-27-25(29)20-11-12-22-23(16-20)31-14-6-13-30-22/h1-5,7-12,16H,6,13-15,17H2,(H,26,28)(H,27,29).
What are the key properties of N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide?
N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide has a molecular weight of 432.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide is sourced from PubChem (CID 25470974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).