1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea

C11H15ClN4O2 — CID 55102310

IUPAC1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
SMILESN/C(CCCNC(=O)Nc1ccccc1Cl)=N/O
InChIInChI=1S/C11H15ClN4O2/c12-8-4-1-2-5-9(8)15-11(17)14-7-3-6-10(13)16-18/h1-2,4-5,18H,3,6-7H2,(H2,13,16)(H2,14,15,17)
InChIKeyLINWPZMMVKLIEB-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.99
Rot. Bonds5

About 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea

1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea (PubChem CID 55102310) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
PubChem CID55102310
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea
SMILESN/C(CCCNC(=O)Nc1ccccc1Cl)=N/O
InChIInChI=1S/C11H15ClN4O2/c12-8-4-1-2-5-9(8)15-11(17)14-7-3-6-10(13)16-18/h1-2,4-5,18H,3,6-7H2,(H2,13,16)(H2,14,15,17)
InChIKeyLINWPZMMVKLIEB-UHFFFAOYSA-N
XLogP1.99
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
N-(4-amino-4-hydroxyiminobutyl)-2-(2-chlorophenyl)acetamide
CID 76953220
1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(3,5-dichlorophenyl)urea
CID 107654487
N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
1-[(3E)-3-amino-3-hydroxyiminopropyl]-3-(3,4-dichlorophenyl)urea
CID 55102675
4-[(2-chlorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76948260
1-(2-chlorophenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881220
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
CID 5122456
1-(2-chlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948615

Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea (CID 55102310) is 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea is N/C(CCCNC(=O)Nc1ccccc1Cl)=N/O.
What is the InChIKey of 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea?
The InChIKey is LINWPZMMVKLIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c12-8-4-1-2-5-9(8)15-11(17)14-7-3-6-10(13)16-18/h1-2,4-5,18H,3,6-7H2,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea?
1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea has a molecular weight of 270.72 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-amino-4-hydroxyiminobutyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 55102310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).