1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea

C11H16N4O2 — CID 76929111

IUPAC1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CC(N)=NO)c1
InChIInChI=1S/C11H16N4O2/c1-8-4-3-5-9(6-8)13-11(16)15(2)7-10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyUTRCYQVXGGGIOM-UHFFFAOYSA-N
MW236.28 g/mol
LogP1.21
Rot. Bonds3

About 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea

1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea (PubChem CID 76929111) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea
PubChem CID76929111
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CC(N)=NO)c1
InChIInChI=1S/C11H16N4O2/c1-8-4-3-5-9(6-8)13-11(16)15(2)7-10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyUTRCYQVXGGGIOM-UHFFFAOYSA-N
XLogP1.21
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
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

ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
1-[(2-aminophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 43458533
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
1-(2-amino-2-hydroxyiminoethyl)-3-(2-fluorophenyl)-1-methylurea
CID 76929064
1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
CID 43604055
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
N-(2-amino-2-hydroxyiminoethyl)-2-hydroxy-N,5-dimethylbenzamide
CID 76928817

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea (CID 76929111) is 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)CC(N)=NO)c1.
What is the InChIKey of 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is UTRCYQVXGGGIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8-4-3-5-9(6-8)13-11(16)15(2)7-10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16).
What are the key properties of 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea?
1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 236.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 76929111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).