2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H24N4O5 — CID 8785571

IUPAC2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H24N4O5/c1-14-7-9-15(10-8-14)22-19(26)11-25(2)12-20(27)23-24-21(28)18-13-29-16-5-3-4-6-17(16)30-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXWYDIKMVASCHHP-SFHVURJKSA-N
MW412.45 g/mol
LogP0.85
Rot. Bonds6

About 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 8785571) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID8785571
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H24N4O5/c1-14-7-9-15(10-8-14)22-19(26)11-25(2)12-20(27)23-24-21(28)18-13-29-16-5-3-4-6-17(16)30-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXWYDIKMVASCHHP-SFHVURJKSA-N
XLogP0.85
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
5-[2,3-dihydro-1,4-benzodioxin-3-yl(methyl)amino]-N-(4-methylphenyl)pentanamide
CID 54084023
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3951277
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 8785571) is 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is XWYDIKMVASCHHP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-14-7-9-15(10-8-14)22-19(26)11-25(2)12-20(27)23-24-21(28)18-13-29-16-5-3-4-6-17(16)30-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 412.45 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 8785571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).