1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

C21H23FN4O5 — CID 55502654

IUPAC1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23FN4O5/c1-2-3-16(24-21(29)23-11-13-4-7-15(22)8-5-13)20(28)26-25-19(27)14-6-9-17-18(10-14)31-12-30-17/h4-10,16H,2-3,11-12H2,1H3,(H,25,27)(H,26,28)(H2,23,24,29)
InChIKeyXLSYCZDMHZHHPP-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.98
Rot. Bonds7

About 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 55502654) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID55502654
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23FN4O5/c1-2-3-16(24-21(29)23-11-13-4-7-15(22)8-5-13)20(28)26-25-19(27)14-6-9-17-18(10-14)31-12-30-17/h4-10,16H,2-3,11-12H2,1H3,(H,25,27)(H,26,28)(H2,23,24,29)
InChIKeyXLSYCZDMHZHHPP-UHFFFAOYSA-N
XLogP1.98
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
CID 55502907
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 43066891
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
1-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-3-benzylurea
CID 24559575
2-[(4-fluorophenyl)methylcarbamoylamino]-N-phenylmethoxypentanamide
CID 51323356
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
N-[(2S)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987573
N-[(2R)-1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7987574

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (CID 55502654) is 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is XLSYCZDMHZHHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-2-3-16(24-21(29)23-11-13-4-7-15(22)8-5-13)20(28)26-25-19(27)14-6-9-17-18(10-14)31-12-30-17/h4-10,16H,2-3,11-12H2,1H3,(H,25,27)(H,26,28)(H2,23,24,29).
What are the key properties of 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 430.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 55502654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).