[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

C15H21BrN4O4 — CID 4019762

IUPAC[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(Br)c1
InChIInChI=1S/C15H21BrN4O4/c1-3-9(2)13(18-15(17)23)14(22)20-19-12(21)8-24-11-6-4-5-10(16)7-11/h4-7,9,13H,3,8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23)
InChIKeyPQSBARFVMOMXKO-UHFFFAOYSA-N
MW401.26 g/mol
LogP1.06
Rot. Bonds7

About [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 4019762) has the molecular formula C15H21BrN4O4 and a molecular weight of 401.26 g/mol. Its IUPAC name is [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID4019762
Molecular FormulaC15H21BrN4O4
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(Br)c1
InChIInChI=1S/C15H21BrN4O4/c1-3-9(2)13(18-15(17)23)14(22)20-19-12(21)8-24-11-6-4-5-10(16)7-11/h4-7,9,13H,3,8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23)
InChIKeyPQSBARFVMOMXKO-UHFFFAOYSA-N
XLogP1.06
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
[(2S,3R)-3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
CID 2126641
[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
CID 5003323
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
N-[(2S,3S)-1-[2-[(2S)-2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 98891748
[3-methyl-1-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-1-oxobutan-2-yl]urea
CID 167987690
[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
CID 7613261
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
N-[2-[[2-(3-bromophenoxy)acetyl]amino]ethyl]-2-methylpropanamide
CID 30764659
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (CID 4019762) is [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is CCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(Br)c1.
What is the InChIKey of [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is PQSBARFVMOMXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O4/c1-3-9(2)13(18-15(17)23)14(22)20-19-12(21)8-24-11-6-4-5-10(16)7-11/h4-7,9,13H,3,8H2,1-2H3,(H,19,21)(H,20,22)(H3,17,18,23).
What are the key properties of [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 401.26 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 4019762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).