[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea

C13H17Cl3N4O2 — CID 5182658

IUPAC[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl3N4O2/c1-3-6(2)10(18-13(17)22)12(21)20-19-11-8(15)4-7(14)5-9(11)16/h4-6,10,19H,3H2,1-2H3,(H,20,21)(H3,17,18,22)
InChIKeyZLOFYHLTOFCOHI-UHFFFAOYSA-N
MW367.66 g/mol
LogP3.17
Rot. Bonds6

About [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea

[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea (PubChem CID 5182658) has the molecular formula C13H17Cl3N4O2 and a molecular weight of 367.66 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea
PubChem CID5182658
Molecular FormulaC13H17Cl3N4O2
Molecular Weight367.66 g/mol
Exact Mass366.04
IUPAC Name[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl3N4O2/c1-3-6(2)10(18-13(17)22)12(21)20-19-11-8(15)4-7(14)5-9(11)16/h4-6,10,19H,3H2,1-2H3,(H,20,21)(H3,17,18,22)
InChIKeyZLOFYHLTOFCOHI-UHFFFAOYSA-N
XLogP3.17
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.66
LogP ≤ 53.17
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

(2S)-2-amino-3-methyl-N-(2,4,6-trichlorophenyl)pentanamide
CID 61173513
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
[1-[2-(4-tert-butylbenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 24634948
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
[2-oxo-2-[2-(2,4,6-trichlorophenyl)hydrazinyl]ethyl]urea
CID 18288669
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
[(2S,3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 7613436
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide
CID 6600067

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea?
The IUPAC name of [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea (CID 5182658) is [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea.
What is the SMILES notation for [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea?
The canonical SMILES for [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea is CCC(C)C(NC(N)=O)C(=O)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea?
The InChIKey is ZLOFYHLTOFCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N4O2/c1-3-6(2)10(18-13(17)22)12(21)20-19-11-8(15)4-7(14)5-9(11)16/h4-6,10,19H,3H2,1-2H3,(H,20,21)(H3,17,18,22).
What are the key properties of [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea?
[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea has a molecular weight of 367.66 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea is sourced from PubChem (CID 5182658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).