N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide

C19H19N3O5 — CID 46689775

IUPACN-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)NNC(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(20-18(24)13-5-3-2-4-6-13)9-17(23)21-22-19(25)14-7-8-15-16(10-14)27-11-26-15/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyNGOISTPBHUNNCK-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.38
Rot. Bonds5

About N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide

N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide (PubChem CID 46689775) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
PubChem CID46689775
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)NNC(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(20-18(24)13-5-3-2-4-6-13)9-17(23)21-22-19(25)14-7-8-15-16(10-14)27-11-26-15/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyNGOISTPBHUNNCK-UHFFFAOYSA-N
XLogP1.38
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 47039467
1-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-3-benzylurea
CID 24559575
N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 134049279
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55935949
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide (CID 46689775) is N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide is CC(CC(=O)NNC(=O)c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide?
The InChIKey is NGOISTPBHUNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(20-18(24)13-5-3-2-4-6-13)9-17(23)21-22-19(25)14-7-8-15-16(10-14)27-11-26-15/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,23)(H,22,25).
What are the key properties of N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide?
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide has a molecular weight of 369.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46689775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).