1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea

C11H14Cl2N4O2 — CID 107654451

IUPAC1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
SMILESCCC(NC(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O
InChIInChI=1S/C11H14Cl2N4O2/c1-2-9(10(14)17-19)16-11(18)15-8-4-6(12)3-7(13)5-8/h3-5,9,19H,2H2,1H3,(H2,14,17)(H2,15,16,18)
InChIKeyJALBNOKKIIZOLU-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.64
Rot. Bonds4

About 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea

1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea (PubChem CID 107654451) has the molecular formula C11H14Cl2N4O2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
PubChem CID107654451
Molecular FormulaC11H14Cl2N4O2
Molecular Weight305.17 g/mol
Exact Mass304.05
IUPAC Name1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
SMILESCCC(NC(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O
InChIInChI=1S/C11H14Cl2N4O2/c1-2-9(10(14)17-19)16-11(18)15-8-4-6(12)3-7(13)5-8/h3-5,9,19H,2H2,1H3,(H2,14,17)(H2,15,16,18)
InChIKeyJALBNOKKIIZOLU-UHFFFAOYSA-N
XLogP2.64
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107654470
2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 114021714
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622
1-(3,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 103910043
1-(2-aminobutyl)-3-(3,5-dichlorophenyl)urea
CID 107654102
methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2032561
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-cyclopropylurea
CID 76954547
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 81307814
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919932
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea (CID 107654451) is 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea is CCC(NC(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O.
What is the InChIKey of 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is JALBNOKKIIZOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4O2/c1-2-9(10(14)17-19)16-11(18)15-8-4-6(12)3-7(13)5-8/h3-5,9,19H,2H2,1H3,(H2,14,17)(H2,15,16,18).
What are the key properties of 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea?
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 305.17 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 107654451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).