1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

C17H16BrFN4O3 — CID 24640870

IUPAC1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(CNC(=O)NCc1ccc(F)cc1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN4O3/c18-13-5-3-12(4-6-13)16(25)23-22-15(24)10-21-17(26)20-9-11-1-7-14(19)8-2-11/h1-8H,9-10H2,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyBCEUMONRESAWBI-UHFFFAOYSA-N
MW423.24 g/mol
LogP1.85
Rot. Bonds5

About 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea

1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 24640870) has the molecular formula C17H16BrFN4O3 and a molecular weight of 423.24 g/mol. Its IUPAC name is 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID24640870
Molecular FormulaC17H16BrFN4O3
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(CNC(=O)NCc1ccc(F)cc1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN4O3/c18-13-5-3-12(4-6-13)16(25)23-22-15(24)10-21-17(26)20-9-11-1-7-14(19)8-2-11/h1-8H,9-10H2,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyBCEUMONRESAWBI-UHFFFAOYSA-N
XLogP1.85
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
4-[[[(4-fluorobenzoyl)amino]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 87003303
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24605652
4-fluoro-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 26850940
1-[2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 24664912
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
N-[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl]-3,5-dimethylbenzamide
CID 86976055
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
2-(4-bromophenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 49165568

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea (CID 24640870) is 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is O=C(CNC(=O)NCc1ccc(F)cc1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is BCEUMONRESAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O3/c18-13-5-3-12(4-6-13)16(25)23-22-15(24)10-21-17(26)20-9-11-1-7-14(19)8-2-11/h1-8H,9-10H2,(H,22,24)(H,23,25)(H2,20,21,26).
What are the key properties of 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 423.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 24640870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).