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

C20H22N2O4 — CID 55772952

IUPACN'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(CCCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-14-5-7-15(8-6-14)3-2-4-19(23)21-22-20(24)16-9-10-17-18(13-16)26-12-11-25-17/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBCQMNGHZXHMGLR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.55
Rot. Bonds5

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

N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55772952) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55772952
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(CCCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-14-5-7-15(8-6-14)3-2-4-19(23)21-22-20(24)16-9-10-17-18(13-16)26-12-11-25-17/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBCQMNGHZXHMGLR-UHFFFAOYSA-N
XLogP2.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.55
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-butylphenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454332
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-cyclopropyl-4-[3-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 55570568
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
[2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954362

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55772952) is N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1ccc(CCCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is BCQMNGHZXHMGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-5-7-15(8-6-14)3-2-4-19(23)21-22-20(24)16-9-10-17-18(13-16)26-12-11-25-17/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 354.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55772952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).