[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

C15H20N4O5 — CID 7999028

IUPAC[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N4O5/c1-8(2)12(17-15(16)22)14(21)19-18-13(20)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,8,11-12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-,12+/m1/s1
InChIKeyHDLPEOROEOMNMY-NEPJUHHUSA-N
MW336.35 g/mol
LogP-0.33
Rot. Bonds4

About [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 7999028) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID7999028
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N4O5/c1-8(2)12(17-15(16)22)14(21)19-18-13(20)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,8,11-12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-,12+/m1/s1
InChIKeyHDLPEOROEOMNMY-NEPJUHHUSA-N
XLogP-0.33
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 96521481
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7761030
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 25394030
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (CID 7999028) is [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is HDLPEOROEOMNMY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-8(2)12(17-15(16)22)14(21)19-18-13(20)11-7-23-9-5-3-4-6-10(9)24-11/h3-6,8,11-12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 336.35 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 7999028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).