N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C21H24N2O4 — CID 55454332

IUPACN'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCCCc1ccc(CC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-4-15-5-7-16(8-6-15)13-20(24)22-23-21(25)17-9-10-18-19(14-17)27-12-11-26-18/h5-10,14H,2-4,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyQBCLMGAZSQAPKG-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.80
Rot. Bonds6

About N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55454332) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55454332
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCCCc1ccc(CC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O4/c1-2-3-4-15-5-7-16(8-6-15)13-20(24)22-23-21(25)17-9-10-18-19(14-17)27-12-11-26-18/h5-10,14H,2-4,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyQBCLMGAZSQAPKG-UHFFFAOYSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386
[2-(4-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883708
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55935949
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55454332) is N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CCCCc1ccc(CC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is QBCLMGAZSQAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-3-4-15-5-7-16(8-6-15)13-20(24)22-23-21(25)17-9-10-18-19(14-17)27-12-11-26-18/h5-10,14H,2-4,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 368.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55454332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).