[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

C14H19FN4O4 — CID 9379100

IUPAC[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccc(F)cc1
InChIInChI=1S/C14H19FN4O4/c1-8(2)12(17-14(16)22)13(21)19-18-11(20)7-23-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t12-/m0/s1
InChIKeyXXVWGQKXJDRFNV-LBPRGKRZSA-N
MW326.33 g/mol
LogP0.04
Rot. Bonds6

About [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 9379100) has the molecular formula C14H19FN4O4 and a molecular weight of 326.33 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID9379100
Molecular FormulaC14H19FN4O4
Molecular Weight326.33 g/mol
Exact Mass326.14
IUPAC Name[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccc(F)cc1
InChIInChI=1S/C14H19FN4O4/c1-8(2)12(17-14(16)22)13(21)19-18-11(20)7-23-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t12-/m0/s1
InChIKeyXXVWGQKXJDRFNV-LBPRGKRZSA-N
XLogP0.04
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 4801112
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774
[3-methyl-1-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-1-oxobutan-2-yl]urea
CID 167987690
N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187
(2S)-N'-[2-(4-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 40611223
(2R)-N'-[2-(4-bromophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7964947
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-3-methylbutanamide
CID 106345607
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
N-[(2S)-1-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55944338

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (CID 9379100) is [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is XXVWGQKXJDRFNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN4O4/c1-8(2)12(17-14(16)22)13(21)19-18-11(20)7-23-10-5-3-9(15)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,18,20)(H,19,21)(H3,16,17,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 326.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9379100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).